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_7060600
_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 H24 N3 O6 Zn, 2(C3 N O), 3.8(O0.20)'
_chemical_formula_sum            'C48 H24 N5 O11 Zn'
_chemical_formula_weight         912.09
_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
_cell_angle_beta                 96.427(4)
_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.308
_cell_measurement_theta_min      2.666
_cell_volume                     4720(2)
_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)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0371
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.308
_diffrn_reflns_theta_max         23.308
_diffrn_reflns_theta_min         2.666
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6517
_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    1.284
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+29.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3004
_refine_ls_wR_factor_ref         0.3220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5246
_reflns_number_total             6786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01158h2.cif
_cod_data_source_block           C_flex3
_cod_depositor_comments
'Adding full bibliography for 7060598--7060600.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060600
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75953