A 2D flexible cobalt-MOF: reversible solid-state structural transformation, two-step and gate-opening adsorption behaviour and selective adsorption of C2H2 over CO2 and CH4
Wang, Shan-Shan; Liang, Yu-Jie; Guo, Wei; Yin, Yue; Li, Xiao-Yu; Xu, Quan-Qing; Zhu, Ai-Xin; Huang, Bo; Dalton Transactions  (2023) –; doi:10.1039/D3DT00478C

data_7713211
_publ_section_title
;
 A 2D flexible cobalt-MOF: reversible solid-state structural
 transformation, two-step and gate-opening adsorption behaviour and
 selective adsorption of C2H2 over CO2 and CH4
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00478C
_journal_year                    2023
_chemical_formula_sum            'C56 H36 Co3 N4 O12'
_chemical_formula_weight         1133.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-25 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.654(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3119(18)
_cell_length_b                   24.2649(11)
_cell_length_c                   22.5563(15)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      46.093
_cell_measurement_theta_min      2.733
_cell_volume                     11866.8(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22003
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        46.055
_diffrn_reflns_theta_max         46.055
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    6.984
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.5064.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     634
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.2126
_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^)+(0.0002P)^2^+3574.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4746
_refine_ls_wR_factor_ref         0.4801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             4704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00478c2.cif
_cod_data_source_block           Co-MOF-beta
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7713211
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.336
_shelx_res_checksum              86637
_shelx_hkl_checksum              66282