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_7126822
_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            'C312 H180 Mo12 N12 O48'
_chemical_formula_weight         6015.95
_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                 93.427(3)
_cell_angle_gamma                90
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_cell_length_c                   39.897(5)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.27
_cell_measurement_theta_min      2.25
_cell_volume                     21318(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
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_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.094
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_exptl_crystal_size_min          0.051
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_refine_ls_number_reflns         9413
_refine_ls_number_restraints     4026
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1494P)^2^+884.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.3528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4978
_reflns_number_total             9413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric183_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126822
_shelx_shelxl_version_number     2017/1
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_shelx_res_checksum              34584
_shelx_fab_checksum              39967