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_7060598
_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
'C42 H25 N3 O6 Zn, C2 H3 N O, C3 N O, 2(C3 H7 N O)'
_chemical_formula_sum            'C53 H42 N7 O10 Zn'
_chemical_formula_weight         1002.30
_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
_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
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
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_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
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_diffrn_reflns_number            72286
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.676
_diffrn_reflns_theta_min         2.503
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.2
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_refine_diff_density_max         1.535
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_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         15845
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+5.2613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13090
_reflns_number_total             15845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01158h2.cif
_cod_data_source_block           C_flex1
_cod_depositor_comments
'Adding full bibliography for 7060598--7060600.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060598
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16442