#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241796
loop_
_publ_author_name
'Chahine, Ali Y.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C42 H46 N2 O8'
_chemical_formula_sum            'C42 H46 N2 O8'
_chemical_formula_weight         706.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.71(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                96.09(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2800(13)
_cell_length_b                   11.263(2)
_cell_length_c                   13.232(3)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.618
_cell_measurement_theta_min      1.580
_cell_volume                     906.5(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.618
_diffrn_reflns_theta_min         1.580
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4391
_exptl_transmission_factor_min   0.2460
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+0.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3513
_reflns_number_total             3681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           Me4L1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241796--7241816.cif.
;
_cod_database_code               7241796
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.21441(17) 0.83768(10) 0.46453(9) 0.0478(3) Uani 1 1 d . . . . .
O2 O -0.28217(15) 0.64226(9) 0.47894(8) 0.0399(3) Uani 1 1 d . . . . .
O3 O 0.71233(15) 0.16219(8) 0.75844(8) 0.0361(2) Uani 1 1 d . . . . .
O4 O 1.07282(14) 0.22027(8) 0.78605(8) 0.0354(2) Uani 1 1 d . . . . .
N1 N 0.60170(16) 0.78051(9) 0.86987(8) 0.0270(2) Uani 1 1 d . . . . .
C1 C -0.4889(2) 0.63323(15) 0.41639(12) 0.0441(4) Uani 1 1 d . . . . .
H1A H -0.466664 0.650853 0.348233 0.066 Uiso 1 1 calc R U . . .
H1B H -0.575416 0.692082 0.450852 0.066 Uiso 1 1 calc R U . . .
H1C H -0.564938 0.550636 0.407659 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1587(2) 0.75161(12) 0.49671(10) 0.0342(3) Uani 1 1 d . . . . .
C3 C 0.0510(2) 0.75422(11) 0.56131(10) 0.0309(3) Uani 1 1 d . . . . .
C4 C 0.2045(2) 0.85856(11) 0.57642(10) 0.0320(3) Uani 1 1 d . . . . .
H4 H 0.174884 0.923685 0.542800 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3981(2) 0.86711(11) 0.63986(10) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.501143 0.937702 0.649293 0.037 Uiso 1 1 calc R U . . .
C6 C 0.44200(19) 0.77270(11) 0.68969(9) 0.0285(3) Uani 1 1 d . . . . .
C7 C 0.2901(2) 0.66744(11) 0.67173(10) 0.0304(3) Uani 1 1 d . . . . .
H7 H 0.321283 0.601483 0.703948 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0966(2) 0.65771(11) 0.60837(10) 0.0317(3) Uani 1 1 d . . . . .
H8 H -0.004095 0.585894 0.597087 0.038 Uiso 1 1 calc R U . . .
C9 C 0.64724(19) 0.78106(11) 0.76244(9) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.725199 0.711296 0.738553 0.035 Uiso 1 1 calc R U . . .
H9B H 0.741530 0.856936 0.761367 0.035 Uiso 1 1 calc R U . . .
C10 C 0.52286(18) 0.89356(10) 0.91828(9) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.408285 0.910385 0.866072 0.032 Uiso 1 1 calc R U . . .
C11 C 0.41337(19) 0.87845(10) 1.01437(10) 0.0276(3) Uani 1 1 d . . . . .
H11A H 0.302457 0.805910 0.996440 0.033 Uiso 1 1 calc R U . . .
H11B H 0.522255 0.865469 1.069883 0.033 Uiso 1 1 calc R U . . .
C12 C 0.30753(18) 0.99133(10) 1.05371(10) 0.0283(3) Uani 1 1 d . . . . .
H12A H 0.238825 0.980161 1.115752 0.034 Uiso 1 1 calc R U . . .
H12B H 0.193524 1.001935 0.999458 0.034 Uiso 1 1 calc R U . . .
C13 C 0.78907(19) 0.75043(11) 0.93105(10) 0.0298(3) Uani 1 1 d . . . . .
H13A H 0.770421 0.767070 1.005483 0.036 Uiso 1 1 calc R U . . .
H13B H 0.920807 0.802000 0.922178 0.036 Uiso 1 1 calc R U . . .
C14 C 0.81429(19) 0.61751(11) 0.89655(9) 0.0280(3) Uani 1 1 d . . . . .
C15 C 1.0084(2) 0.58329(11) 0.86756(10) 0.0316(3) Uani 1 1 d . . . . .
H15 H 1.127958 0.643709 0.870840 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0285(2) 0.46131(11) 0.83384(10) 0.0317(3) Uani 1 1 d . . . . .
H16 H 1.162028 0.438460 0.814570 0.038 Uiso 1 1 calc R U . . .
C17 C 0.85224(19) 0.37160(11) 0.82811(9) 0.0282(3) Uani 1 1 d . . . . .
C18 C 0.65720(19) 0.40491(11) 0.85822(10) 0.0300(3) Uani 1 1 d . . . . .
H18 H 0.537853 0.344406 0.855156 0.036 Uiso 1 1 calc R U . . .
C19 C 0.63895(19) 0.52673(11) 0.89259(10) 0.0299(3) Uani 1 1 d . . . . .
H19 H 0.506756 0.549481 0.913763 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8665(2) 0.24071(11) 0.78721(10) 0.0291(3) Uani 1 1 d . . . . .
C21 C 1.1055(2) 0.09701(11) 0.74260(11) 0.0361(3) Uani 1 1 d . . . . .
H21A H 1.006528 0.066941 0.678182 0.054 Uiso 1 1 calc R U . . .
H21B H 1.077331 0.044605 0.792336 0.054 Uiso 1 1 calc R U . . .
H21C H 1.254967 0.095917 0.727832 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 C1 115.88(11) . . ?
C20 O4 C21 115.79(10) . . ?
C10 N1 C9 112.71(9) . . ?
C13 N1 C9 110.01(10) . . ?
C13 N1 C10 113.57(9) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 123.29(13) . . ?
O1 C2 C3 123.77(13) . . ?
O2 C2 C3 112.94(11) . . ?
C4 C3 C2 118.64(12) . . ?
C8 C3 C2 121.64(12) . . ?
C8 C3 C4 119.70(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.55(12) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.07(12) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 118.87(12) . . ?
C5 C6 C9 121.44(11) . . ?
C7 C6 C9 119.69(11) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.56(12) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.20(12) . . ?
C7 C8 H8 120.4 . . ?
N1 C9 C6 111.28(10) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C6 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 H10 106.4 . . ?
N1 C10 C11 112.23(10) . . ?
N1 C10 C12 115.66(10) . 2_677 ?
C11 C10 H10 106.4 . . ?
C11 C10 C12 109.19(10) . 2_677 ?
C12 C10 H10 106.4 2_677 . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.68(10) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C12 H12A 109.5 2_677 . ?
C10 C12 H12B 109.5 2_677 . ?
C11 C12 C10 110.65(9) . 2_677 ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.06(10) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C15 C14 C13 120.74(11) . . ?
C15 C14 C19 119.23(11) . . ?
C19 C14 C13 120.02(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.32(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.19(11) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 121.17(11) . . ?
C18 C17 C16 119.94(11) . . ?
C18 C17 C20 118.86(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.52(12) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.78(11) . . ?
C18 C19 H19 119.6 . . ?
O3 C20 O4 124.10(11) . . ?
O3 C20 C17 124.82(11) . . ?
O4 C20 C17 111.07(11) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.1985(17) . ?
O2 C1 1.4449(16) . ?
O2 C2 1.3505(18) . ?
O3 C20 1.2154(16) . ?
O4 C20 1.3409(15) . ?
O4 C21 1.4457(15) . ?
N1 C9 1.4812(16) . ?
N1 C10 1.4754(14) . ?
N1 C13 1.4606(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4839(18) . ?
C3 C4 1.4072(19) . ?
C3 C8 1.3892(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3841(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3872(18) . ?
C6 C7 1.4065(18) . ?
C6 C9 1.5056(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3807(18) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.5377(17) . ?
C10 C12 1.5476(17) 2_677 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5291(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5122(16) . ?
C14 C15 1.3885(17) . ?
C14 C19 1.4104(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3870(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.4028(18) . ?
C17 C18 1.3958(18) . ?
C17 C20 1.4887(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3840(17) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -7.5(2) . . . . ?
O1 C2 C3 C8 171.20(13) . . . . ?
O2 C2 C3 C4 173.34(11) . . . . ?
O2 C2 C3 C8 -7.95(17) . . . . ?
N1 C10 C11 C12 -172.43(9) . . . . ?
N1 C13 C14 C15 126.15(12) . . . . ?
N1 C13 C14 C19 -53.23(15) . . . . ?
C1 O2 C2 O1 0.9(2) . . . . ?
C1 O2 C2 C3 -179.97(11) . . . . ?
C2 C3 C4 C5 177.09(11) . . . . ?
C2 C3 C8 C7 -176.88(11) . . . . ?
C3 C4 C5 C6 -0.36(18) . . . . ?
C4 C3 C8 C7 1.81(19) . . . . ?
C4 C5 C6 C7 2.12(18) . . . . ?
C4 C5 C6 C9 -177.61(11) . . . . ?
C5 C6 C7 C8 -1.95(18) . . . . ?
C5 C6 C9 N1 115.51(13) . . . . ?
C6 C7 C8 C3 -0.03(19) . . . . ?
C7 C6 C9 N1 -64.21(14) . . . . ?
C8 C3 C4 C5 -1.64(19) . . . . ?
C9 N1 C10 C11 162.94(10) . . . . ?
C9 N1 C10 C12 -70.88(13) . . . 2_677 ?
C9 N1 C13 C14 -71.21(12) . . . . ?
C9 C6 C7 C8 177.78(11) . . . . ?
C10 N1 C9 C6 -69.80(12) . . . . ?
C10 N1 C13 C14 161.41(10) . . . . ?
C10 C11 C12 C10 -58.81(14) . . . 2_677 ?
C12 C10 C11 C12 57.96(13) 2_677 . . . ?
C13 N1 C9 C6 162.33(10) . . . . ?
C13 N1 C10 C11 -71.09(12) . . . . ?
C13 N1 C10 C12 55.09(14) . . . 2_677 ?
C13 C14 C15 C16 -178.57(11) . . . . ?
C13 C14 C19 C18 178.04(11) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C14 C19 C18 -1.36(19) . . . . ?
C15 C16 C17 C18 -1.18(19) . . . . ?
C15 C16 C17 C20 176.93(11) . . . . ?
C16 C17 C18 C19 0.65(18) . . . . ?
C16 C17 C20 O3 -162.90(13) . . . . ?
C16 C17 C20 O4 17.04(16) . . . . ?
C17 C18 C19 C14 0.62(19) . . . . ?
C18 C17 C20 O3 15.23(19) . . . . ?
C18 C17 C20 O4 -164.83(11) . . . . ?
C19 C14 C15 C16 0.82(19) . . . . ?
C20 C17 C18 C19 -177.50(11) . . . . ?
C21 O4 C20 O3 3.05(18) . . . . ?
C21 O4 C20 C17 -176.89(10) . . . . ?
