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_4130914
_publ_section_title
;
 Multivariable Modular Design of Pore Space Partition.
;
_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 H18 Fe4 Mg N9 O19'
_chemical_formula_sum            'C30 H18 Fe4 Mg N9 O19'
_chemical_formula_weight         1056.24
_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                   13.857(7)
_cell_length_b                   13.857(7)
_cell_length_c                   17.925(9)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.27
_cell_volume                     2981(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.728
_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  0.2279
_diffrn_reflns_av_unetI/netI     0.1725
_diffrn_reflns_Laue_measured_fraction_full 0.728
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6078
_diffrn_reflns_point_group_measured_fraction_full 0.728
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.445
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         772
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.1072
_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^)+(0.1682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                401
_reflns_number_total             772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-420
_cod_database_code               4130914
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              21328
_shelx_hkl_checksum              60253