Carboxyethyltin and transition metal co-functionalized tungstoantimonates composited with polypyrrole for enhanced electrocatalytic methanol oxidation.
Wang, Hai-Dan; Wang, Xing-Fang; Su, Fang; Li, Jian-Sheng; Zhang, Lan-Cui; Sang, Xiao-Jing; Zhu, Zai-Ming; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2977–2987; doi:10.1039/c8dt05118f

data_7048796
_publ_section_title
;
 Carboxyethyltin and transition metal co-functionalized tungstoantimonates
 composited with polypyrrole for enhanced electrocatalytic methanol
 oxidation.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2977
_journal_page_last               2987
_journal_paper_doi               10.1039/c8dt05118f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C6 H8 K2 Na8 O70 Sb2 Sn2 W18 Zn2,28H2O'
_chemical_formula_sum            'C6 H64 K2 Na8 O98 Sb2 Sn2 W18 Zn2'
_chemical_formula_weight         5887.61
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-28 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.899(2)
_cell_angle_beta                 109.885(3)
_cell_angle_gamma                101.197(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4709(19)
_cell_length_b                   12.6542(18)
_cell_length_c                   16.428(2)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.3
_cell_volume                     2359.1(6)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11121
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.336
_exptl_absorpt_coefficient_mu    23.667
_exptl_absorpt_correction_T_max  0.3508
_exptl_absorpt_correction_T_min  0.2074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.144
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_refine_diff_density_max         8.296
_refine_diff_density_min         -7.394
_refine_diff_density_rms         1.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+2820.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3367
_refine_ls_wR_factor_ref         0.3894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5226
_reflns_number_total             7877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05118f2.cif
_cod_data_source_block           SbW9-Zn-SnR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048795--7048798.cif.
;
_cod_original_cell_volume        2359.0(6)
_cod_database_code               7048796
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.207
_shelx_estimated_absorpt_t_max   0.351
_shelx_res_checksum              67082