A self-assembly solvothermal synthesis of SiMoVn@[Cu6O(TZI)3(H2O)6]4·nH2O for the efficient selective oxidation of various alkylbenzenes
Liu, Jiabin; Xin, Yuxiang; Bai, Yiyang; She, Wei; Wang, Jing; Li, Gaungming; New Journal of Chemistry 46 (2022) 9229–9237; doi:10.1039/D2NJ00308B

data_7061447
_publ_section_title
;
 A self-assembly solvothermal synthesis of
 SiMoVn@[Cu6O(TZI)3(H2O)6]4&#x00B7;nH2O for the efficient selective
 oxidation of various alkylbenzenes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9229
_journal_page_last               9237
_journal_paper_doi               10.1039/D2NJ00308B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C108 H36 Cu24 N48 O76, 2(Mo5 O20 Si0.5 V1)'
_chemical_formula_sum            'C108 H36 Cu24 Mo10 N48 O116 Si V2'
_chemical_formula_weight         6476.18
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.361(5)
_cell_length_b                   44.361(5)
_cell_length_c                   44.361(5)
_cell_measurement_reflns_used    17209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      3.17
_cell_volume                     87298(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            168970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.978
_diffrn_reflns_theta_max         24.978
_diffrn_reflns_theta_min         3.279
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       block
_exptl_crystal_F_000             24992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0858
_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^)+(0.1129P)^2^+2877.4314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2662
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00308b2.cif
_cod_data_source_block           ddd_sq_sq
_cod_depositor_comments          'Adding full bibliography for 7061447.cif.'
_cod_original_cell_volume        87298(30)
_cod_database_code               7061447
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mo1, V1}
3. Uiso/Uaniso restraints and constraints
Uanis(Mo1) = Uanis(V1)
4. Others
 Fixed Sof: Mo1(0.41667) V1(0.08333)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
;
_shelx_res_checksum              25099
_shelx_fab_checksum              8292
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'