Selective CO2 adsorption and theoretical simulation of a stable Co(ii)-based metal‒organic framework with tunable crystal size
Qin, Bo-Wen; Zhou, Bao-Lei; Cui, Zheng; Zhou, Lei; Zhang, Xiao-Ying; Li, Wen-Liang; Zhang, Jing-Ping; CrystEngComm 21 (2019) 1564–; doi:10.1039/C8CE01942H

data_7232020
_publ_section_title
;
 Selective CO2 adsorption and theoretical simulation of a stable
 Co(ii)-based metal--organic framework with tunable crystal size
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1564
_journal_paper_doi               10.1039/C8CE01942H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C108 H72 Co6 N18 O30'
_chemical_formula_sum            'C108 H72 Co6 N18 O30'
_chemical_formula_weight         2455.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-07 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.377
_cell_length_b                   43.654
_cell_length_c                   38.551
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.561
_cell_measurement_theta_min      2.2695
_cell_volume                     66267.764
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            110280
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             19968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         27283
_refine_ls_number_restraints     1453
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+25.1212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                21383
_reflns_number_total             27283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01942h2.cif
_cod_data_source_block           jt_sq
_cod_depositor_comments          'Adding full bibliography for 7232020.cif.'
_cod_original_cell_volume        66267.8
_cod_database_code               7232020
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7541
_shelx_fab_checksum              42815