Dimethyltin-Functionalized Cyclic Selenotungstates based on {Se2W12} Units
Chen, Wei-Chao; Wu, Si-Tong; Wang, Xinlong; Qin, Chao; Su, Zhong-Min; Shao, Kui-Zhan; Wang, Enbo; Dalton Transactions  (2017) –; doi:10.1039/C7DT04409G

data_7045060
_publ_section_title
;
 Dimethyltin-Functionalized Cyclic Selenotungstates based on {Se2W12}
 Units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT04409G
_journal_year                    2017
_chemical_formula_sum            'C2 H38 K4 Na14 O110 Se6 Sn W24'
_chemical_formula_weight         7305.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-12 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.046(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.766(5)
_cell_length_b                   19.585(5)
_cell_length_c                   21.347(5)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.6203
_cell_measurement_theta_min      2.3290
_cell_volume                     7165(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_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  0.1043
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41485
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.579
_exptl_absorpt_coefficient_mu    21.121
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.081
_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    3.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6380
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         5.116
_refine_diff_density_min         -2.902
_refine_diff_density_rms         0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13032
_refine_ls_number_restraints     1704
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1008P)^2^+218.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7787
_reflns_number_total             13032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04409g2.cif
_cod_data_source_block           1
_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 
;
_cod_database_code               7045060
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.081
_shelx_estimated_absorpt_t_max   0.101
_shelx_res_checksum              54998
_shelx_fab_checksum              4972