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_7048795
_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 H9 Mn2 Na9 O70 Sb2 Sn2 W18,24H2O'
_chemical_formula_sum            'C6 H57 Mn2 Na9 O94 Sb2 Sn2 W18'
_chemical_formula_weight         5740.48
_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                93.553(3)
_cell_angle_beta                 110.782(3)
_cell_angle_gamma                99.534(3)
_cell_formula_units_Z            1
_cell_length_a                   12.621(3)
_cell_length_b                   12.751(2)
_cell_length_c                   16.797(3)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      1.31
_cell_volume                     2470.9(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12707
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.633
_exptl_absorpt_coefficient_mu    22.280
_exptl_absorpt_correction_T_max  0.3297
_exptl_absorpt_correction_T_min  0.2390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.858
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.064
_refine_diff_density_max         3.339
_refine_diff_density_min         -3.285
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+4.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7385
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05118f2.cif
_cod_data_source_block           SbW9-Mn-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        2470.8(8)
_cod_database_code               7048795
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.330
_shelx_res_checksum              88631