Unprecedented Topological Complexity in a Metal-Organic Framework Constructed from Simple Building Units.
Inge, A. Ken; Köppen, Milan; Su, Jie; Feyand, Mark; Xu, Hongyi; Zou, Xiaodong; O'Keeffe, Michael; Stock, Norbert; Journal of the American Chemical Society 138 (2016) 1970–1976; doi:10.1021/jacs.5b12484

data_4129979
_publ_section_title
;
 Unprecedented Topological Complexity in a Metal-Organic Framework
 Constructed from Simple Building Units.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1970
_journal_page_last               1976
_journal_paper_doi               10.1021/jacs.5b12484
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C81 H27 Bi9 O63'
_chemical_formula_weight         3888.84
_chemical_name_common            CAU-17
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   47.210(2)
_cell_length_b                   47.210(2)
_cell_length_c                   9.9682(4)
_cell_measurement_temperature    150(2)
_cell_volume                     19240.5(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1621
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_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.955
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_diffrn_reflns_theta_max         24.519
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_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    11.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       Rod
_exptl_crystal_F_000             10584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.984
_refine_diff_density_min         -3.366
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1985
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10130
_reflns_number_total             20983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12484_si_002.cif
_cod_data_source_block           CAU-17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        19240(2)
_cod_database_code               4129979
_shelxl_version_number           2013-4
_shelx_res_checksum              78430
_shelx_hkl_checksum              44963