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_4346817
_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 H123 As3 K11.5 N O155 Rb2.5 Sb W29'
_chemical_formula_weight         9067.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.645(14)
_cell_angle_beta                 93.510(13)
_cell_angle_gamma                95.638(17)
_cell_formula_units_Z            2
_cell_length_a                   14.816(5)
_cell_length_b                   20.578(7)
_cell_length_c                   24.911(7)
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.77
_cell_volume                     7348(4)
_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 0.963
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            235763
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.396
_exptl_absorpt_coefficient_mu    24.720
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.098
_exptl_crystal_description       block
_exptl_crystal_F_000             8062
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         7.242
_refine_diff_density_min         -5.447
_refine_diff_density_rms         0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         25621
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1125P)^2^+416.7586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22341
_reflns_number_total             25621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02189_si_003.cif
_cod_data_source_block           LZG
_cod_original_formula_sum        'C9 H123 As3 K11.50 N O155 Rb2.50 Sb W29'
_cod_database_code               4346817
_shelx_estimated_absorpt_t_min   0.083
_shelx_estimated_absorpt_t_max   0.371
_shelxl_version_number           2013-4
_shelx_res_checksum              89857
_shelx_hkl_checksum              30969