Construction of two new Co(II)-organic frameworks based on diverse metal clusters: Highly selective C2H2 and CO2 capture and magnetic properties
Ding, Tao; Chen, Jing-Ru; Chen, Jing-Jing; Li, Zi-Yu; Gao, Dan; Zheng, Li-Na; Gao, Zi-Wei; Journal of Solid State Chemistry 305 (2022) 122629–; doi:10.1016/j.jssc.2021.122629

data_1566055
_publ_section_title
;
 Construction of two new Co(II)-organic frameworks based on diverse metal
 clusters: Highly selective C2H2 and CO2 capture and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              122629
_journal_paper_doi               10.1016/j.jssc.2021.122629
_journal_volume                  305
_journal_year                    2022
_chemical_formula_sum            'C127 H63.95 Co12 N6 O60'
_chemical_formula_weight         3340.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.348(3)
_cell_length_b                   30.145(3)
_cell_length_c                   18.0453(19)
_cell_measurement_reflns_used    8658
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.752
_cell_measurement_theta_min      2.153
_cell_volume                     15965(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1781
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95143
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.351
_exptl_absorpt_coefficient_mu    0.648
_exptl_crystal_density_diffrn    0.695
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         15456
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8435
_reflns_number_total             15456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2022-305-122629.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               1566055
_shelx_shelxl_version_number     2014/7