Structures and catalytic oxidative coupling reaction of four Co-MOFs modified with R-isophthalic acid (RH, OH and COOH) and trigonal ligands
Liu, Qing; Zhang, Lin-Yan; Bao, Yu-Mei; Zhang, Na; Zhang, Jian-Yong; Xing, Yuan-Yuan; Deng, Wei; Liu, Zhen-Jiang; CrystEngComm 23 (2021) 7590–7601; doi:10.1039/D1CE01221E

data_7243549
_publ_section_title
;
 Structures and catalytic oxidative coupling reaction of four Co-MOFs
 modified with R-isophthalic acid (R&#xE001;H, OH and COOH) and trigonal
 ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7590
_journal_page_last               7601
_journal_paper_doi               10.1039/D1CE01221E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H13 Co N2 O5'
_chemical_formula_sum            'C22 H14 Co N2 O5'
_chemical_formula_weight         445.28
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-09-15 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.0648(13)
_cell_length_b                   27.0648(13)
_cell_length_c                   22.965(3)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     14568(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         1.951
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       block
_exptl_crystal_F_000             4086
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0728P)^2^+46.4323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4482
_reflns_number_total             5677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01221e3.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
'Adding full bibliography for 7243546--7243549.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7243549
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C19(H19), C13(H13), C17(H17), C9(H9), C22(H22), C15(H15),
 C10(H10), C12(H12), C7(H7), C3(H3), C5(H5)
;
_shelx_res_checksum              14941
_shelx_hkl_checksum              38197
_shelx_fab_checksum              77819
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'