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

data_1547896
_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
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   39.954(5)
_cell_length_c                   39.954(5)
_cell_measurement_reflns_used    66350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      3.016
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_computing_cell_refinement       'Rigaku Rapid Auto'
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_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.1335
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
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_diffrn_reflns_limit_k_min       -51
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_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            158212
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.340
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_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0963
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.3278
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2479
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           UMOM-2
_cod_original_cell_volume        63781(22)
_cod_database_code               1547896
_shelx_res_checksum              87615
_shelx_hkl_checksum              80444
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