Design and synthesis of aryl-functionalized carbazole-based porous coordination cages.
Rowland, Casey A.; Lorzing, Gregory R.; Bhattacharjee, Rameswar; Caratzoulas, Stavros; Yap, Glenn P. A.; Bloch, Eric D.; Chemical communications (Cambridge, England) 56 (2020) 9352–9355; doi:10.1039/d0cc03910a

data_7126821
_publ_section_title
;
 Design and synthesis of aryl-functionalized carbazole-based porous
 coordination cages.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9352
_journal_page_last               9355
_journal_paper_doi               10.1039/d0cc03910a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C240 H132 Cu12 N12 O60'
_chemical_formula_weight         4906.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2176(8)
_cell_length_b                   22.8067(8)
_cell_length_c                   40.8077(14)
_cell_measurement_reflns_used    7263
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      42.33
_cell_measurement_theta_min      2.23
_cell_volume                     18510.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            278910
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        50.678
_diffrn_reflns_theta_max         50.678
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         19280
_refine_ls_number_restraints     2970
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1281
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3585
_refine_ls_wR_factor_ref         0.4134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10880
_reflns_number_total             19280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric157_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126821
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              12674
_shelx_fab_checksum              42248