Ti2-Containing 18-Tungsto-2-Arsenate(III) Monolacunary Host and the Incorporation of a Phenylantimony(III) Guest.
Wang, Kai-Yao; Lin, Zhengguo; Bassil, Bassem S.; Xing, Xiaolin; Haider, Ali; Keita, Bineta; Zhang, Guangjin; Silvestru, Cristian; Kortz, Ulrich; Inorganic chemistry 54 (2015) 10530–10532; doi:10.1021/acs.inorgchem.5b01863

data_4346640
_publ_section_title
;
 Ti2-Containing 18-Tungsto-2-Arsenate(III) Monolacunary Host and the
 Incorporation of a Phenylantimony(III) Guest.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10530
_journal_page_last               10532
_journal_paper_doi               10.1021/acs.inorgchem.5b01863
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C2 H103 As2 Na15 O120 Ti2 W18'
_chemical_formula_weight         5947.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.934(2)
_cell_angle_beta                 90.040(2)
_cell_angle_gamma                98.811(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0567(5)
_cell_length_b                   17.1828(6)
_cell_length_c                   22.4023(7)
_cell_measurement_reflns_used    9579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.60
_cell_volume                     4963.7(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            147097
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.419
_exptl_absorpt_coefficient_mu    21.785
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.979
_exptl_crystal_description       block
_exptl_crystal_F_000             5364
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.150
_exptl_transmission_factor_min   0.082
_refine_diff_density_max         3.894
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         22578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0260P)^2^+370.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20090
_reflns_number_total             22578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01863_si_001.cif
_cod_data_source_block           wky
_cod_database_code               4346640
_shelx_estimated_absorpt_t_min   0.082
_shelx_estimated_absorpt_t_max   0.150
_shelxl_version_number           2014-3
_shelx_res_checksum              12392
_shelx_hkl_checksum              29262