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_7126823
_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_moiety         'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_sum            'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_weight         6101.29
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.9417(14)
_cell_length_b                   26.9492(14)
_cell_length_c                   35.287(2)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      50.41
_cell_measurement_theta_min      2.63
_cell_volume                     25620(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.1411
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131216
_diffrn_reflns_point_group_measured_fraction_full 0.956
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_diffrn_reflns_theta_full        50.864
_diffrn_reflns_theta_max         50.864
_diffrn_reflns_theta_min         1.252
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         26848
_refine_ls_number_restraints     2837
_refine_ls_restrained_S_all      1.643
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1652
_refine_ls_shift/su_max          0.002
_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          0.4135
_refine_ls_wR_factor_ref         0.4347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19750
_reflns_number_total             26848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric334_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126823
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60884
_shelx_fab_checksum              19510