Windmill-type mixed-metal clusters containing schiff-base ligands as efficient catalyst for cyclohexene oxidation
Li, Xiaoqin; Ma, Dan; Cao, Bingran; Lu, Ying; New J. Chem. 41 (2017) 11619–11625; doi:10.1039/C7NJ02359F

data_7056555
_publ_section_title
;
 Windmill-type mixed-metal clusters containing schiff-base ligands as
 efficient catalyst for cyclohexene oxidation
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11619
_journal_page_last               11625
_journal_paper_doi               10.1039/C7NJ02359F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C84 H102 Cl6 Cu7 Mn2 N12 O21'
_chemical_formula_weight         2383.21
_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'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.3264(3)
_cell_length_b                   22.3264(3)
_cell_length_c                   16.4388(6)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6876
_cell_measurement_theta_min      2.6927
_cell_volume                     7096.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    2.043
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             3639
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.522
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0707
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_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^)+(0.0579P)^2^+83.7578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2180
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02359f2.cif
_cod_data_source_block           qq
_cod_database_code               7056555
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              50238