#------------------------------------------------------------------------------
#$Date: 2020-07-21 04:43:14 +0300 (Tue, 21 Jul 2020) $
#$Revision: 254423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240903.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_7240903
loop_
_publ_author_name
'AL-Fayaad, Hydar'
'Arachchige, Kasun'
'Clegg, Jack Kay'
_publ_section_title
;
 A heterofunctional ligand approach for the preparation of high
 connectivity coordination polymers: combining a “bridge”
 and “pillar” in one ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01020K
_journal_year                    2020
_chemical_formula_moiety         'C18 H10 N2 O5 Zn'
_chemical_formula_sum            'C18 H10 N2 O5 Zn'
_chemical_formula_weight         399.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.620(2)
_cell_length_b                   8.4200(17)
_cell_length_c                   17.350(4)
_cell_measurement_reflns_used    33771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.016
_cell_volume                     1478.5(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.016
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   27.103
_exptl_transmission_factor_min   2.016
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0545
_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)+(0.0639P)²+4.0959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2277
_reflns_number_total             3265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01020k1.cif
_cod_data_source_block           ZnL(H2O)
_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 
;
_cod_database_code               7240903
_shelxl_version_number           2013-4
_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   0.920
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.9680(4) 0.5792(6) 0.6068(3) 0.0250(10) Uani 1 1 d . . . . .
H1 H 0.9953 0.5133 0.6534 0.030 Uiso 1 1 calc R . . . .
C2 C 0.8347(4) 0.5852(6) 0.5637(3) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.7726 0.5263 0.5816 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7920(4) 0.6779(6) 0.4939(3) 0.0210(9) Uani 1 1 d . . . . .
C4 C 0.8876(4) 0.7622(6) 0.4717(3) 0.0241(10) Uani 1 1 d . . . . .
H4 H 0.8634 0.8271 0.4247 0.029 Uiso 1 1 calc R . . . .
C5 C 1.0182(5) 0.7513(6) 0.5183(3) 0.0249(10) Uani 1 1 d . . . . .
H5 H 1.0821 0.8100 0.5019 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6493(4) 0.6965(6) 0.4498(3) 0.0213(9) Uani 1 1 d . . . . .
C7 C 0.5607(4) 0.7154(6) 0.4948(3) 0.0223(10) Uani 1 1 d . . . . .
H7 H 0.5925 0.7036 0.5519 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4274(4) 0.7510(6) 0.4587(3) 0.0222(10) Uani 1 1 d . . . . .
C9 C 0.3775(4) 0.7583(6) 0.3736(3) 0.0209(10) Uani 1 1 d . . . . .
C10 C 0.4651(4) 0.7376(6) 0.3287(3) 0.0223(10) Uani 1 1 d . . . . .
H10 H 0.4325 0.7435 0.2714 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5989(4) 0.7088(5) 0.3652(3) 0.0203(10) Uani 1 1 d . . . . .
C12 C 0.2343(4) 0.7798(6) 0.3281(3) 0.0231(10) Uani 1 1 d . . . . .
C13 C 0.1516(4) 0.8917(7) 0.3477(3) 0.0262(11) Uani 1 1 d . . . . .
H13 H 0.1853 0.9616 0.3922 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0185(4) 0.8998(7) 0.3010(3) 0.0270(11) Uani 1 1 d . . . . .
H14 H -0.0360 0.9770 0.3150 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0448(5) 0.6969(6) 0.2192(3) 0.0275(11) Uani 1 1 d . . . . .
H15 H 0.0091 0.6290 0.1741 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1766(4) 0.6808(6) 0.2625(3) 0.0264(10) Uani 1 1 d . . . . .
H16 H 0.2285 0.6017 0.2474 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3506(4) 0.7863(6) 0.5169(3) 0.0222(10) Uani 1 1 d . . . . .
C18 C 0.6844(4) 0.6857(6) 0.3103(2) 0.0211(9) Uani 1 1 d . . . . .
N1 N 1.0600(3) 0.6620(5) 0.5856(2) 0.0230(9) Uani 1 1 d . . . . .
N2 N -0.0362(4) 0.8043(5) 0.2377(2) 0.0226(8) Uani 1 1 d . . . . .
O1 O 0.3334(3) 0.6736(4) 0.56095(18) 0.0239(7) Uani 1 1 d . . . . .
O2 O 0.3162(3) 0.9279(5) 0.5197(2) 0.0310(8) Uani 1 1 d . . . . .
O3 O 0.7482(3) 0.5611(4) 0.31388(18) 0.0213(7) Uani 1 1 d . . . . .
O4 O 0.6824(3) 0.7998(4) 0.26182(18) 0.0220(7) Uani 1 1 d . . . . .
O5 O 0.7585(3) 0.0712(4) 0.35255(18) 0.0249(7) Uani 1 1 d . . . . .
Zn1 Zn 0.74053(5) 0.31929(7) 0.33813(3) 0.02004(17) Uani 1 1 d . . . . .
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'
Zn Zn 0.2839 1.4301 '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 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(4) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 121.3(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C6 121.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C7 C6 C3 118.5(4) . . ?
C7 C6 C11 117.8(4) . . ?
C11 C6 C3 123.5(4) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 C17 115.0(4) . . ?
C9 C8 C17 125.8(4) . . ?
C8 C9 C12 123.8(4) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C12 117.7(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C18 122.4(4) . . ?
C10 C11 C6 120.2(4) . . ?
C10 C11 C18 117.4(4) . . ?
C13 C12 C9 124.5(4) . . ?
C16 C12 C9 118.9(4) . . ?
C16 C12 C13 116.7(4) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.2 . . ?
N2 C14 C13 123.7(5) . . ?
N2 C14 H14 118.2 . . ?
C16 C15 H15 118.4 . . ?
N2 C15 H15 118.4 . . ?
N2 C15 C16 123.3(5) . . ?
C12 C16 H16 119.7 . . ?
C15 C16 C12 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
O1 C17 C8 117.6(4) . . ?
O2 C17 C8 115.9(4) . . ?
O2 C17 O1 126.4(4) . . ?
O3 C18 C11 120.0(4) . . ?
O3 C18 O4 124.8(4) . . ?
O4 C18 C11 115.2(4) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Zn1 122.5(3) . 3_766 ?
C5 N1 Zn1 120.0(3) . 3_766 ?
C14 N2 C15 116.5(4) . . ?
C14 N2 Zn1 124.4(3) . 2 ?
C15 N2 Zn1 119.0(3) . 2 ?
C17 O1 Zn1 129.3(3) . 3_666 ?
C18 O3 Zn1 141.4(3) . . ?
C18 O4 Zn1 131.4(3) . 2_655 ?
N1 Zn1 N2 178.67(16) 3_766 2_545 ?
O1 Zn1 N1 91.85(13) 3_666 3_766 ?
O1 Zn1 N2 87.15(13) 3_666 2_545 ?
O1 Zn1 O4 177.09(13) 3_666 2_645 ?
O3 Zn1 N1 87.76(14) . 3_766 ?
O3 Zn1 N2 91.56(14) . 2_545 ?
O3 Zn1 O1 100.68(13) . 3_666 ?
O3 Zn1 O4 82.14(12) . 2_645 ?
O3 Zn1 O5 169.99(12) . . ?
O4 Zn1 N1 87.49(13) 2_645 3_766 ?
O4 Zn1 N2 93.55(13) 2_645 2_545 ?
O5 Zn1 N1 87.85(14) . 3_766 ?
O5 Zn1 N2 93.00(14) . 2_545 ?
O5 Zn1 O1 88.45(13) . 3_666 ?
O5 Zn1 O4 88.68(12) . 2_645 ?
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
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C1 N1 1.338(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C3 C4 1.385(6) . ?
C3 C6 1.484(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(6) . ?
C5 H5 0.9500 . ?
C5 N1 1.347(6) . ?
C6 C7 1.403(6) . ?
C6 C11 1.405(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(6) . ?
C8 C9 1.411(6) . ?
C8 C17 1.508(6) . ?
C9 C10 1.393(6) . ?
C9 C12 1.498(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 C18 1.514(6) . ?
C12 C13 1.398(7) . ?
C12 C16 1.394(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(6) . ?
C14 H14 0.9500 . ?
C14 N2 1.343(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(7) . ?
C15 N2 1.352(6) . ?
C16 H16 0.9500 . ?
C17 O1 1.266(6) . ?
C17 O2 1.253(6) . ?
C18 O3 1.240(6) . ?
C18 O4 1.273(6) . ?
N1 Zn1 2.137(4) 3_766 ?
N2 Zn1 2.174(4) 2 ?
O1 Zn1 2.125(3) 3_666 ?
O3 Zn1 2.086(3) . ?
O4 Zn1 2.136(3) 2_655 ?
O5 Zn1 2.105(4) . ?
Zn1 N1 2.137(4) 3_766 ?
Zn1 N2 2.174(4) 2_545 ?
Zn1 O1 2.125(3) 3_666 ?
Zn1 O4 2.136(3) 2_645 ?
