#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:18:56 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246085.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_7246085
loop_
_publ_author_name
'Dinda, Susanta'
'Pahari, Goutam'
'Maiti, Anupam'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Solvent induced reversible single-crystal-to-single-crystal structural
 transformation in dynamic metal organic frameworks: a case of enhanced
 hydrogen sorption in polycatenated framework
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1116
_journal_page_last               1125
_journal_paper_doi               10.1039/D2CE01559E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C22 H20 N8 O10 Zn2'
_chemical_formula_weight         687.20
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.479(3)
_cell_angle_beta                 113.104(3)
_cell_angle_gamma                105.177(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1969(8)
_cell_length_b                   9.3522(9)
_cell_length_c                   10.1590(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.8
_cell_volume                     634.41(11)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.375
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0400
_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)+(0.0465P)²+0.9767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2728
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01559e2.cif
_cod_data_source_block           DG2
_cod_depositor_comments
'Adding full bibliography for 7246084--7246089.cif.'
_cod_original_cell_volume        634.40(11)
_cod_database_code               7246085
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
;
?
;
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
Zn1 Zn 0.67169(5) 0.72326(4) 0.20575(4) 0.02208(12) Uani 1 1 d . . . . .
O4 O 0.3296(4) 0.6035(4) 0.2375(3) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.6811(3) 0.8975(3) 0.0009(3) 0.0409(6) Uani 1 1 d . . . . .
O3 O 0.3971(3) 0.6054(3) 0.0458(3) 0.0297(5) Uani 1 1 d . . . . .
O1 O 0.8600(3) 0.7911(3) 0.1382(3) 0.0317(5) Uani 1 1 d . . . . .
N1 N 0.7505(4) 0.5983(3) 0.3387(3) 0.0281(5) Uani 1 1 d . . . . .
N4 N 0.6927(4) -0.0641(3) 0.3442(3) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.6489(4) 0.4055(3) 0.4096(3) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.6176(4) 0.1406(3) 0.4110(3) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.7987(5) 0.5330(4) 0.5435(4) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.847365 0.537388 0.644662 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0698(4) 0.5108(4) -0.0186(4) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.2788(4) 0.5772(4) 0.0989(3) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.7388(5) 0.1356(4) 0.5482(4) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.780886 0.204848 0.649222 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8606(5) 0.6506(4) 0.4982(4) 0.0317(7) Uani 1 1 d . . . . .
H2 H 0.961866 0.751363 0.564320 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5947(5) 0.0190(4) 0.2918(4) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.519863 -0.003151 0.186849 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5254(5) 0.2536(4) 0.3975(4) 0.0306(7) Uani 1 1 d . . . . .
H4A H 0.490438 0.275541 0.478945 0.037 Uiso 1 1 calc R U . . .
H4B H 0.406944 0.204026 0.297887 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9931(5) 0.9436(4) 0.0276(4) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.6271(5) 0.4504(4) 0.2900(4) 0.0321(7) Uani 1 1 d . . . . .
H1 H 0.536140 0.384848 0.186161 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7833(5) 0.0090(4) 0.5049(4) 0.0299(7) Uani 1 1 d . . . . .
H6 H 0.863240 -0.024139 0.573270 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8293(4) 0.8737(4) 0.0554(4) 0.0272(6) Uani 1 1 d . . . . .
O1W O 0.7816(17) 1.2289(17) 0.1514(14) 0.272(6) Uani 1 1 d . . . . .
H10 H 0.042(5) 0.489(4) -0.115(4) 0.026(9) Uiso 1 1 d . . . . .
H8 H 1.082(7) 0.912(6) 0.046(5) 0.052(13) Uiso 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
O1 Zn1 O3 117.93(9) . . ?
O1 Zn1 N1 110.23(11) . . ?
O3 Zn1 N1 109.99(10) . . ?
O1 Zn1 N4 103.91(10) . 1_565 ?
O3 Zn1 N4 105.82(11) . 1_565 ?
N1 Zn1 N4 108.32(11) . 1_565 ?
C9 O3 Zn1 114.86(19) . . ?
C7 O1 Zn1 116.7(2) . . ?
C1 N1 C2 105.9(3) . . ?
C1 N1 Zn1 117.0(2) . . ?
C2 N1 Zn1 130.4(2) . . ?
C11 N4 C6 105.9(3) . . ?
C11 N4 Zn1 124.1(2) . 1_545 ?
C6 N4 Zn1 129.3(2) . 1_545 ?
C1 N2 C3 107.3(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.2(3) . . ?
C11 N3 C5 107.9(3) . . ?
C11 N3 C4 126.1(3) . . ?
C5 N3 C4 126.0(3) . . ?
C2 C3 N2 105.9(3) . . ?
C10 C10 C9 123.1(4) 2_565 . ?
O4 C9 O3 124.1(3) . . ?
O4 C9 C10 120.5(3) . . ?
O3 C9 C10 115.4(3) . . ?
C6 C5 N3 105.5(3) . . ?
C3 C2 N1 109.6(3) . . ?
N4 C11 N3 110.6(3) . . ?
N3 C4 N2 113.0(3) . . ?
C8 C8 C7 123.4(4) 2_775 . ?
N1 C1 N2 111.2(3) . . ?
C5 C6 N4 110.0(3) . . ?
O2 C7 O1 125.1(3) . . ?
O2 C7 C8 120.7(3) . . ?
O1 C7 C8 114.2(3) . . ?
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
Zn1 O1 1.947(2) . ?
Zn1 O3 1.964(2) . ?
Zn1 N1 2.026(2) . ?
Zn1 N4 2.049(3) 1_565 ?
O4 C9 1.237(4) . ?
O2 C7 1.228(4) . ?
O3 C9 1.284(3) . ?
O1 C7 1.277(4) . ?
N1 C1 1.309(4) . ?
N1 C2 1.380(4) . ?
N4 C11 1.316(4) . ?
N4 C6 1.382(4) . ?
N2 C1 1.345(4) . ?
N2 C3 1.375(4) . ?
N2 C4 1.456(4) . ?
N3 C11 1.348(4) . ?
N3 C5 1.379(4) . ?
N3 C4 1.454(4) . ?
C3 C2 1.350(5) . ?
C10 C10 1.323(6) 2_565 ?
C10 C9 1.487(4) . ?
C5 C6 1.348(5) . ?
C8 C8 1.313(7) 2_775 ?
C8 C7 1.497(4) . ?
