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_7240711
_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            'C4 H48 Cu N2 Na6 O48 Te W6'
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      153(2)
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_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         28.000
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'SADABS-2013/4-1 \"i1/4?Bruker APEX2\"i1/4?,Rint before and after the absorption correction process is 0.1516 and 0.0485.The Ratio of minimum to maximum transmission is 0.1678'
_exptl_crystal_colour            BLUE
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_mid          0.220
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5514
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0287P)^2^+16.9530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5343
_reflns_number_total             5514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra02609c2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240710--7240711.cif.
;
_cod_database_code               7240711
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.246
_shelx_res_checksum              63955