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_7243548
_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         'C60 H40 Co3 N6 O14'
_chemical_formula_sum            'C60 H40 Co3 N6 O14'
_chemical_formula_weight         1245.77
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                70.3830(10)
_cell_angle_beta                 78.2210(10)
_cell_angle_gamma                83.4580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1206(3)
_cell_length_b                   13.6770(5)
_cell_length_c                   15.8965(5)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.566
_cell_measurement_theta_min      2.658
_cell_volume                     2026.56(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79835
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.629
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9476.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       block
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8499
_reflns_number_total             9323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01221e3.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7243546--7243549.cif.'
_cod_database_code               7243548
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C28(H28), C30(H30)
;
_shelx_res_checksum              32670
_shelx_hkl_checksum              60051
_shelx_fab_checksum              39556
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'