Trimeric hexa-dimethyltin-functionalized selenotungstate [{Sn(CH3)2(CH3COO)}3{Sn(CH3)2}3{Se2W18O62(OH)(H2O)}3]18−
Chen, Wei-Chao; Qin, Chao; Wang, Xin-Long; Wu, Cai-Xia; Li, Yang-Guang; Zang, Hong-Ying; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo; CrystEngComm 18 (2016) 2820–; doi:10.1039/C6CE00377J

data_7224613
_publ_section_title
;
 Trimeric hexa-dimethyltin-functionalized selenotungstate
 [{Sn(CH3)2(CH3COO)}3{Sn(CH3)2}3{Se2W18O62(OH)(H2O)}3]18&#x2212;
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2820
_journal_paper_doi               10.1039/C6CE00377J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C36 H176 N9 Na9 O223 Se6 Sn6 W54'
_chemical_formula_weight         15624.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   27.5538(5)
_cell_length_b                   27.5538(5)
_cell_length_c                   22.0582(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.7631
_cell_measurement_theta_min      2.3652
_cell_volume                     14503.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84243
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.707
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.681
_exptl_absorpt_correction_T_max  0.0788
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13676
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.882
_refine_diff_density_min         -2.318
_refine_diff_density_rms         0.268
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.359(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         17012
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0485P)^2^+48.4708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15326
_reflns_number_total             17012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00377j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7224613.cif.'
_cod_original_cell_volume        14503.2(6)
_cod_database_code               7224613
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97281