Evolution of form in metalorganic frameworks
Jiyoung Lee; Ja Hun Kwak; Wonyoung Choe; Nature Communications 8 (2017) 14070–; doi:10.1038/ncomms14070

data_1547895
_publ_section_title
;
 Evolution of form in metal&#x0096;organic frameworks
;
_journal_name_full               'Nature Communications'
_journal_page_first              14070
_journal_paper_doi               10.1038/ncomms14070
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C228 H192 Cu24 N12 O132'
_chemical_formula_weight         6736.88
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.878(5)
_cell_length_b                   39.878(5)
_cell_length_c                   39.878(5)
_cell_measurement_reflns_used    28978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.486
_cell_measurement_theta_min      3.022
_cell_volume                     63416(14)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2057
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            89421
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        23.486
_diffrn_reflns_theta_max         23.486
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.83
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1486
_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^)+(0.1725P)^2^+834.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3738
_refine_ls_wR_factor_ref         0.3923
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2010
_reflns_number_total             2338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms14070-s3.cif
_cod_data_source_block           fm-3m_sqd
_cod_original_cell_volume        63417(22)
_cod_database_code               1547895
_shelx_res_checksum              36493
_shelx_hkl_checksum              3717
_platon_squeeze_void_probe_radius 1.20