19-Tungstodiarsenate(III) Functionalized by Organoantimony(III) Groups: Tuning the Structure-Bioactivity Relationship.
Yang, Peng; Lin, Zhengguo; Alfaro-Espinoza, Gabriela; Ullrich, Matthias S.; Raţ, Ciprian I; Silvestru, Cristian; Kortz, Ulrich; Inorganic chemistry 55 (2016) 251–258; doi:10.1021/acs.inorgchem.5b02189

data_4346816
_publ_section_title
;
 19-Tungstodiarsenate(III) Functionalized by Organoantimony(III) Groups:
 Tuning the Structure-Bioactivity Relationship.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              251
_journal_page_last               258
_journal_paper_doi               10.1021/acs.inorgchem.5b02189
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C9 H101 As2 Cs3 K N Na7 O111 Sb W19'
_chemical_formula_weight         6363.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.012(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.538(2)
_cell_length_b                   23.043(3)
_cell_length_c                   26.853(3)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.81
_cell_volume                     11026(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            273034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         1.445
_exptl_absorpt_coefficient_mu    21.733
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.834
_exptl_crystal_description       sheet
_exptl_crystal_F_000             11336
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         5.431
_refine_diff_density_min         -9.856
_refine_diff_density_rms         0.935
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         27460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+485.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23879
_reflns_number_total             27460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02189_si_001.cif
_cod_data_source_block           LZG
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346816
_shelx_estimated_absorpt_t_min   0.057
_shelx_estimated_absorpt_t_max   0.078
_shelxl_version_number           2013-4
_shelx_res_checksum              54633
_shelx_hkl_checksum              90638