Molecular engineering in a family of pillared-layered metal-organic frameworks for tuning gas adsorption behavior.
Liang, Shuai; Ge, Fa-Yuan; Ren, Shuang-Shuang; Lei, Ming-Yuan; Gao, Xiang-Jing; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7409–7416; doi:10.1039/d1dt00431j

data_7707200
_publ_section_title
;
 Molecular engineering in a family of pillared-layered metal-organic
 frameworks for tuning gas adsorption behavior.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7409
_journal_page_last               7416
_journal_paper_doi               10.1039/d1dt00431j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 H32 Co2 F4 N8 O8'
_chemical_formula_sum            'C54 H32 Co2 F4 N8 O8'
_chemical_formula_weight         1114.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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-2018/3
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.3666(10)
_cell_length_b                   20.0379(7)
_cell_length_c                   19.0191(6)
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_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.30
_cell_volume                     11918.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8766.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.712
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12668
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1335P)^2^+78.6325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7393
_reflns_number_total             12668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00431j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707197--7707200.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707200
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              52354
_shelx_hkl_checksum              59936
_shelx_fab_checksum              12110