A rare Pb9 cluster-organic framework constructed from a flexible cyclotriphosphazene-functionalized hexacarboxylate exhibiting selective gas separation
Bai, Dongjie; Chen, Fengli; Jiang, Donghao; He, Yabing; Inorganic Chemistry Frontiers 4 (2017) 1501–; doi:10.1039/C7QI00289K

data_4349733
_publ_section_title
;
 A rare Pb9 cluster-organic framework constructed from a flexible
 cyclotriphosphazene-functionalized hexacarboxylate exhibiting selective
 gas separation
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1501
_journal_paper_doi               10.1039/C7QI00289K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C148 H122 N9 O80 P9 Pb9'
_chemical_formula_weight         5449.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.5688(7)
_cell_length_b                   30.9664(6)
_cell_length_c                   22.7830(4)
_cell_measurement_reflns_used    63410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      0.976
_cell_volume                     21999.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63410
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  0.5409
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10344
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         18.437
_refine_diff_density_min         -8.340
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         21809
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2900
_refine_ls_wR_factor_ref         0.3133
_reflns_number_gt                18159
_reflns_number_total             21809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00289k2.cif
_cod_data_source_block           dp
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4349733