CO2 capture in a carbazole-based supramolecular polyhedron structure: the significance of Cu(ii) open metal sites
López-Olvera, Alfredo; Sánchez-González, Elí; Campos-Reales-Pineda, Alberto; Aguilar-Granda, Andrés; Ibarra, Ilich A.; Rodríguez-Molina, Braulio; Inorganic Chemistry Frontiers 4 (2017) 56–; doi:10.1039/C6QI00342G

data_4349539
_publ_section_title
;
 CO2 capture in a carbazole-based supramolecular polyhedron structure: the
 significance of Cu(ii) open metal sites
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              56
_journal_paper_doi               10.1039/C6QI00342G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety
'C186 H102 cu12 N18 O60, 6(C3 H7 N O), C3 N O, C2 O, 4(O)'
_chemical_formula_sum            'C209 H144 Cu12 N25 O72'
_chemical_formula_weight         4920.10
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
 9H-carbazole-3,6-dicarboxylic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-26 deposited with the CCDC.
2016-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.429(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.2945(18)
_cell_length_b                   27.293(2)
_cell_length_c                   23.8874(19)
_cell_measurement_reflns_used    27651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.922
_cell_measurement_theta_min      0.989
_cell_volume                     14982(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.1681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            127567
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         1.873
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.989
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             4994
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.289
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         27507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.2271
_refine_ls_R_factor_gt           0.1186
_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^)+(0.1000P)^2^+0.1000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12510
_reflns_number_total             27507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00342g2.cif
_cod_data_source_block           061rmb16_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349539
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.923
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              52910
_shelx_hkl_checksum              76673