Heterogeneity within a Mesoporous Metal-Organic Framework with Three Distinct Metal-Containing Building Units.
Tu, Binbin; Pang, Qingqing; Ning, Erlong; Yan, Wenqing; Qi, Yi; Wu, Doufeng; Li, Qiaowei; Journal of the American Chemical Society 137 (2015) 13456–13459; doi:10.1021/jacs.5b07687

data_4129528
_publ_section_title
;
 Heterogeneity within a Mesoporous Metal-Organic Framework with Three
 Distinct Metal-Containing Building Units.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13456
_journal_page_last               13459
_journal_paper_doi               10.1021/jacs.5b07687
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C314 H583 Cu18 N104 O151 Zn23'
_chemical_formula_weight         10879.07
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_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            16
_cell_length_a                   62.3023(12)
_cell_length_b                   62.3023(12)
_cell_length_c                   62.3023(12)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.46
_cell_measurement_theta_min      1.59
_cell_volume                     241831(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            304152
_diffrn_reflns_theta_full        70.17
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             89840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;  
In the SQUEEZE application, the count electrons (47429 per unit cell
calculated from PLATON) correspond to ~2700 electrons from disordered 
solvents in each formula. While it is impossible to determine the exact 
contents in the voids, we suggest 25 DMF, 21 DMA, and 13 NMP molecules 
per formula, based on the ratio of different solvents in the mixture 
used during the synthesis. Thus the formula in the CIF file was listed as
[(Zn4O)5(Cu3OH)6(PyC)22.5(OH)18(H2O)6]&#x00A1;&#x00A4;[Zn(OH)(H2O)3]3&#x00A1;&#x00A4;[C3H7NO]25&#x00A1;&#x00A4;[C4H9NO]21&#x00A1;&#x00A4;[C5H9NO]13 
(C314H583N104O151Cu18Zn23).
;
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.405
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+80.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                6629
_reflns_number_total             9394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07687_si_002.cif
_cod_data_source_block           FDM-3
_cod_depositor_comments
;
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_sg_symbol_H-M      Fm-3m
_cod_database_code               4129528