Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal‒organic frameworks
Gee, William J.; Wells, Stephen A.; Teat, Simon J.; Raithby, Paul R.; Burrows, Andrew D.; New Journal of Chemistry 45 (2021) 8728–8737; doi:10.1039/D1NJ01158H

data_7060599
_publ_section_title
;
 Using geometric simulation software &#x2018;GASP&#x2019; to model
 conformational flexibility in a family of zinc metal--organic frameworks
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8728
_journal_page_last               8737
_journal_paper_doi               10.1039/D1NJ01158H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'2(C42 H25 N3 O6 Zn), 2(C3 H7 N O), 6(C2 H6 O S), 2(C2 O S), 2(O)'
_chemical_formula_sum            'C106 H100 N8 O25 S8 Zn2'
_chemical_formula_weight         2273.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.133(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.823(4)
_cell_length_b                   16.228(5)
_cell_length_c                   22.530(6)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.90
_cell_volume                     5498(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25904
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        20.729
_diffrn_reflns_theta_max         20.729
_diffrn_reflns_theta_min         2.657
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.359
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1087
_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/[\s^2^(Fo^2^)+(0.1665P)^2^+64.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2802
_refine_ls_wR_factor_ref         0.3224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3635
_reflns_number_total             5654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01158h2.cif
_cod_data_source_block           C_flex2
_cod_depositor_comments
'Adding full bibliography for 7060598--7060600.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060599
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89626