A new boat-like tungstoarsenate functionalized by carboxyethyltin and its catalytic properties
Ji, Li-Ping; Du, Jing; Li, Jian-Sheng; Zhang, Lan-Cui; Sang, Xiao-Jing; Yang, He; Cui, Hong-Juan; Zhu, Zai-Ming; RSC Adv. 6 (2016) 28956–; doi:10.1039/C5RA27781G

data_7224666
_publ_section_title
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 A new boat-like tungstoarsenate functionalized by carboxyethyltin and its
 catalytic properties
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_journal_issue                   34
_journal_name_full               'RSC Adv.'
_journal_page_first              28956
_journal_paper_doi               10.1039/C5RA27781G
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C13 H22 As2 K7 N3 Na10 O90 Sn4 W22,25H2O'
_chemical_formula_sum            'C13 H72 As2 K7 N3 Na10 O115 Sn4 W22'
_chemical_formula_weight         7283.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                69.912(2)
_cell_angle_beta                 82.904(2)
_cell_angle_gamma                86.609(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9822(16)
_cell_length_b                   22.500(3)
_cell_length_c                   25.497(3)
_cell_measurement_reflns_used    6792
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      1.05
_cell_volume                     6405.3(14)
_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-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    21.313
_exptl_absorpt_correction_T_max  0.3712
_exptl_absorpt_correction_T_min  0.2445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.902
_refine_diff_density_min         -3.670
_refine_diff_density_rms         0.457
_refine_ls_extinction_coef       0.000068(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         22389
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                16032
_reflns_number_total             22389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra27781g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        6405.2(15)
_cod_database_code               7224666