Two Co(II)-Based MOFs Constructed from Resorcin[4]Arene Ligand: Syntheses, Structures, and Heterogeneous Catalyst for Conversion of CO2
Lu, Bing-Bing; Han, Xue; Feng, Cheng-Jie; Wang, Duo; Ye, Fei; Crystals 11 (2021) 574–; doi:10.3390/cryst11060574

data_1563171
_publ_section_title
;
 Two Co(II)-Based MOFs Constructed from Resorcin[4]Arene Ligand:
 Syntheses, Structures, and Heterogeneous Catalyst for Conversion of CO2
;
_journal_issue                   6
_journal_name_full               Crystals
_journal_page_first              574
_journal_paper_doi               10.3390/cryst11060574
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C76 H52 O36 Co5 12H2O 2NH2(CH3)2+ '
_chemical_formula_sum            'C80 H92 Co5 N2 O48'
_chemical_formula_weight         2144.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.883(5)
_cell_angle_beta                 74.056(5)
_cell_angle_gamma                85.860(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5320(6)
_cell_length_b                   13.2619(7)
_cell_length_c                   18.1118(10)
_cell_measurement_reflns_used    2902
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2056
_cell_measurement_theta_min      2.8320
_cell_volume                     2297.9(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       10.2375
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16413
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.270
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       stick
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0463P)^2^+1.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5537
_reflns_number_total             10439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            p-1_sq.cif
_cod_data_source_block           compound1
_cod_database_code               1563171
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47353
_shelx_hkl_checksum              27618
_shelx_fab_checksum              93833