Microporous mixed-metal mixed-ligand metal organic framework for selective CO2 capture
Maity, Rahul; Chakraborty, Debanjan; Nandi, Shyamapada; Rinku, Kushwaha; Vaidhyanathan, Ramanathan; CrystEngComm 20 (2018) 6088–; doi:10.1039/C8CE00752G

data_7231532
_publ_section_title
;
 Microporous mixed-metal mixed-ligand metal organic framework for
 selective CO2 capture
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6088
_journal_paper_doi               10.1039/C8CE00752G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C54 H36 Ce3 N3 Na3 O28'
_chemical_formula_sum            'C54 H36 Ce3 N3 Na3 O28'
_chemical_formula_weight         1664.19
_chemical_name_common
'Sodium cerium iminodiacetato biphenyl dicarboxylate'
_chemical_name_systematic
'Sodium cerium iminodiacetato biphenyl dicarboxylate'
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.8523(4)
_cell_length_b                   12.8523(4)
_cell_length_c                   45.7558(17)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.254
_cell_measurement_theta_min      4.417
_cell_volume                     6545.4(4)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            17802
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.254
_diffrn_reflns_theta_min         4.417
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.578
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+105.4796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2834
_reflns_number_total             2862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00752g2.cif
_cod_data_source_block           R_1059_TRY1_0m
_cod_depositor_comments          'Adding full bibliography for 7231532.cif.'
_cod_original_cell_volume        6545.4(5)
_cod_database_code               7231532
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.000
_shelx_estimated_absorpt_t_max   0.002
_exptl_absorpt_special_details   multi-scan
_shelx_res_checksum              10159