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_4346818
_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            'C27 H77 As2 K5.5 N3 O86 Rb2.5 Sb2 W19'
_chemical_formula_weight         6135.13
_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                79.206(6)
_cell_angle_beta                 80.710(5)
_cell_angle_gamma                77.719(5)
_cell_formula_units_Z            2
_cell_length_a                   14.5872(15)
_cell_length_b                   15.7411(17)
_cell_length_c                   24.766(3)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.07
_cell_volume                     5414.3(11)
_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 0.970
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            175685
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.467
_exptl_absorpt_coefficient_mu    22.619
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             5438
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.073
_refine_diff_density_max         7.296
_refine_diff_density_min         -5.293
_refine_diff_density_rms         0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         19001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0880P)^2^+163.7975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16730
_reflns_number_total             19001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02189_si_002.cif
_cod_data_source_block           LZG
_cod_original_cell_volume        5414.3(10)
_cod_original_formula_sum        'C27 H77 As2 K5.50 N3 O86 Rb2.50 Sb2 W19'
_cod_database_code               4346818
_shelx_estimated_absorpt_t_min   0.111
_shelx_estimated_absorpt_t_max   0.289
_shelxl_version_number           2013-4
_shelx_res_checksum              91049
_shelx_hkl_checksum              65673