A flexible two-dimensional layered metal-organic framework functionalized with (trifluoromethyl)trifluoroborate: synthesis, crystal structure, and adsorption/separation properties.
Kondo, Atsushi; Kajiro, Hiroshi; Nakagawa, Tomohiro; Tanaka, Hideki; Kanoh, Hirofumi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3692–3699; doi:10.1039/c9dt04836g

data_7703540
_publ_section_title
;
 A flexible two-dimensional layered metal-organic framework functionalized
 with (trifluoromethyl)trifluoroborate: synthesis, crystal structure, and
 adsorption/separation properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3692
_journal_page_last               3699
_journal_paper_doi               10.1039/c9dt04836g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H28 B2 Cu F12 N4 O2'
_chemical_formula_weight         765.70
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.390(3)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      25.108
_cell_measurement_theta_min      2.011
_cell_volume                     3378.8(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.011
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_recrystallization_method 'chemical reaction in a solvent'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.570
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3007
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_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1133P)^2^+31.3887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2301
_reflns_number_total             3007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04836g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7703540.cif.'
_cod_original_cell_volume        3378.7(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703540
_shelxl_version_number           2013-4
_shelx_res_checksum              70868