Co(ii)-cluster-based metal‒organic frameworks as efficient heterogeneous catalysts for selective oxidation of arylalkanes
Fan, Yanru; Li, Xiao; Gao, Kuan; Liu, Yu; Meng, Xiangru; Wu, Jie; Hou, Hongwei; CrystEngComm 21 (2019) 1666–; doi:10.1039/C8CE02151A

data_7232311
_publ_section_title
;
 Co(ii)-cluster-based metal--organic frameworks as efficient heterogeneous
 catalysts for selective oxidation of arylalkanes
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1666
_journal_paper_doi               10.1039/C8CE02151A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C60 H44 Co2 N6 O8'
_chemical_formula_weight         1094.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-03 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.939(2)
_cell_angle_beta                 99.947(2)
_cell_angle_gamma                100.570(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8175(5)
_cell_length_b                   13.0914(6)
_cell_length_c                   22.9369(10)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.21
_cell_volume                     3105.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            121101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.681
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6637
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14447
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0899P)^2^+0.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8963
_reflns_number_total             14447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02151a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7232309--7232311.cif.'
_cod_database_code               7232311
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              2497
_shelx_fab_checksum              24792