Synthesis of a Chiral Crystal Form of MOF-5, CMOF-5, by Chiral Induction.
Zhang, Shi-Yuan; Li, Dan; Guo, Dong; Zhang, Hui; Shi, Wei; Cheng, Peng; Wojtas, Lukasz; Zaworotko, Michael J.; Journal of the American Chemical Society 137 (2015) 15406–15409; doi:10.1021/jacs.5b11150

data_4129865
_publ_section_title
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 Synthesis of a Chiral Crystal Form of MOF-5, CMOF-5, by Chiral Induction.
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_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15406
_journal_page_last               15409
_journal_paper_doi               10.1021/jacs.5b11150
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C24 H12 O23.81 Zn4'
_chemical_formula_weight         942.82
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3688(7)
_cell_length_b                   25.3688(7)
_cell_length_c                   25.3688(7)
_cell_measurement_temperature    100(2)
_cell_volume                     16326.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27128
_diffrn_reflns_theta_full        66.44
_diffrn_reflns_theta_max         66.44
_diffrn_reflns_theta_min         4.93
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.7175
_exptl_absorpt_correction_T_min  0.7175
_exptl_crystal_density_diffrn    0.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         9124
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1675P)^2^+17.2185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2728
_reflns_number_gt                7320
_reflns_number_total             9124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b11150_si_003.cif
_cod_data_source_block           d-CMOF-5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' 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        16326.7(8)
_cod_original_sg_symbol_H-M      P213
_cod_database_code               4129865