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_1563172
_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
'C82 H52 Co6 O36 10&#x00EF;&#x00BC;&#x0088;H2O&#x00EF;&#x00BC;&#x0089;2[(CH3)2CHNO]'
_chemical_formula_sum            'C82 H86 Co6 N2 O48'
_chemical_formula_weight         2221.10
_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                62.347(6)
_cell_angle_beta                 73.527(5)
_cell_angle_gamma                70.219(5)
_cell_formula_units_Z            1
_cell_length_a                   11.2564(6)
_cell_length_b                   15.9785(9)
_cell_length_c                   16.5583(10)
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1462
_cell_measurement_theta_min      3.0084
_cell_volume                     2453.6(3)
_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 0.841
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18291
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       stick
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6840
_reflns_number_total             11189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            p-1_sq.cif
_cod_data_source_block           compound2
_cod_database_code               1563172
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91299
_shelx_hkl_checksum              66407
_shelx_fab_checksum              96411