Structural Insight into Guest Binding Sites in a Porous Homochiral Metal-Organic Material.
Zhang, Shi-Yuan; Wojtas, Lukasz; Zaworotko, Michael J.; Journal of the American Chemical Society 137 (2015) 12045–12049; doi:10.1021/jacs.5b06760

data_4129480
_publ_section_title
;
 Structural Insight into Guest Binding Sites in a Porous Homochiral
 Metal-Organic Material.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12045
_journal_page_last               12049
_journal_paper_doi               10.1021/jacs.5b06760
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C56.33 H58.66 Co2 N8 O12'
_chemical_formula_weight         1157.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.7114(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2208(3)
_cell_length_b                   23.9660(9)
_cell_length_c                   11.4286(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2798.21(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34792
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.855
_diffrn_reflns_theta_min         3.688
_exptl_absorpt_coefficient_mu    5.213
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1205
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0252P)^2^+17.9615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                9486
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06760_si_006.cif
_cod_data_source_block           CMOM_1S_CH
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4129480
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.819
_shelxl_version_number           2014-1
_shelx_res_checksum              87027
_shelx_hkl_checksum              7571