Multivariable Modular Design of Pore Space Partition.
Zhao, Xiang; Bu, Xianhui; Nguyen, Edward T.; Zhai, Quan-Guo; Mao, Chengyu; Feng, Pingyun; Journal of the American Chemical Society 138 (2016) 15102–15105; doi:10.1021/jacs.6b07901

data_4130926
_publ_section_title
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 Multivariable Modular Design of Pore Space Partition.
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_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15102
_journal_page_last               15105
_journal_paper_doi               10.1021/jacs.6b07901
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C30 H6 Cu3 Fe3 N9 O20'
_chemical_formula_sum            'C30 H6 Cu3 Fe3 N9 O20'
_chemical_formula_weight         1170.61
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.7672(7)
_cell_length_b                   15.7672(7)
_cell_length_c                   16.6814(8)
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.44
_cell_volume                     3591.5(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.086
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.597
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      3.233
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3559
_refine_ls_wR_factor_ref         0.3647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1397
_reflns_number_total             1708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-516
_cod_original_cell_volume        3591.5(4)
_cod_database_code               4130926
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              83178
_shelx_hkl_checksum              94403
_shelx_fab_checksum              38165