A robust doubly interpenetrated metal-organic framework constructed from a novel aromatic tricarboxylate for highly selective separation of small hydrocarbons
Yabing He; Zhangjing Zhang; Shengchang Xiang; Frank R. Fronczek; Rajamani Krishna; Banglin Chen; Chem.Commun. 48 (2012) 6493–; doi:10.1039/c2cc31792c

data_7107939
_publ_section_title
;
 A robust doubly interpenetrated metal-organic framework constructed from
 a novel aromatic tricarboxylate for highly selective separation of small
 hydrocarbons
;
_journal_name_full               Chem.Commun.
_journal_page_first              6493
_journal_paper_doi               10.1039/c2cc31792c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C81 H55 Cd3 N O16, C3 H7 N O'
_chemical_formula_sum            'C84 H62 Cd3 N2 O17'
_chemical_formula_weight         1708.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 99.6290(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.306(2)
_cell_length_b                   19.509(3)
_cell_length_c                   36.482(5)
_cell_measurement_reflns_used    16342
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.5
_cell_volume                     10039(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            32711
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         18251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                10467
_reflns_number_total             18251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc31792c.txt
_cod_data_source_block           Bchen84
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107939