Supramolecular interactions induced distortion of BTB ligands: breaking convention to reproduce an unusual (3,4,4)-connected MOF topology.
Li, Jiantang; Gu, Jiaming; Zhang, Lirong; Liu, Yunling; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5511–5514; doi:10.1039/c9dt00233b

data_7049430
_publ_section_title
;
 Supramolecular interactions induced distortion of BTB ligands: breaking
 convention to reproduce an unusual (3,4,4)-connected MOF topology.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5511
_journal_page_last               5514
_journal_paper_doi               10.1039/c9dt00233b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C139 H143 Cu6 N12 O40.5'
_chemical_formula_weight         3010.89
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   39.284(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.50
_cell_volume                     37260(7)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL-2014
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       BLOCK
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_refine_diff_density_max         1.375
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         32937
_refine_ls_number_restraints     2856
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1259P)^2^+18.8122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20681
_reflns_number_total             32937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00233b2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments          'Adding full bibliography for 7049430.cif.'
_cod_original_formula_sum        'C139 H143 Cu6 N12 O40.50'
_cod_database_code               7049430
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79637
_shelx_fab_checksum              95486