Copper(ii)-containing tungstotellurates(vi): syntheses, structures and their catalytic performances in selective oxidation of thioethers
Li, Xuanyao; Li, Peihe; Liu, Jinghai; Lin, Zhengguo; Hu, Changwen; RSC Advances 10 (2020) 22515–22521; doi:10.1039/D0RA02609C

data_7240710
_publ_section_title
;
 Copper(ii)-containing tungstotellurates(vi): syntheses, structures and
 their catalytic performances in selective oxidation of thioethers
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22515
_journal_page_last               22521
_journal_paper_doi               10.1039/D0RA02609C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'Cu2 H80 Na12 O78 Te2 W8'
_chemical_formula_weight         3457.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.705(3)
_cell_angle_beta                 103.882(3)
_cell_angle_gamma                112.109(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6212(15)
_cell_length_b                   16.7386(19)
_cell_length_c                   17.399(2)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.38
_cell_volume                     3487.7(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         1.233
_exptl_absorpt_coefficient_mu    14.764
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2013/4-1 \"i1/4?Bruker APEX2\"i1/4?,Rint before and after the absorption correction process is 0.1514 and 0.0545.The Ratio of minimum to maximum transmission is 0.2047'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.656
_refine_diff_density_min         -2.621
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         17436
_refine_ls_number_restraints     2088
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0363P)^2^+3.9608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14196
_reflns_number_total             17436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra02609c2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7240710--7240711.cif.'
_cod_database_code               7240710
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.270
_shelx_res_checksum              95429