[Cl~5~Ta(μ-O)TaCl~3~{^<i>i^</i>PrS(CH~2~)~2~S^<i>i^</i>Pr}] and [(TaCl~4~)~2~(μ-O)(μ-Me~2~Se~2~)]: two chalcogenoether complexes of Ta~2~OCl~8~ with very different geometries
Benjamin, Sophie L.; Hyslop, Alison; Levason, William; Webster, Michael; Acta Crystallographica Section C 67 (2011) m221–m223; doi:10.1107/S0108270111022037

data_2018155
_publ_section_title
;
 [Cl~5~Ta(\m-O)TaCl~3~{^<i>i^</i>PrS(CH~2~)~2~S^<i>i^</i>Pr}] and
 [(TaCl~4~)~2~(\m-O)(\m-Me~2~Se~2~)]: two chalcogenoether complexes of
 Ta~2~OCl~8~ with very different geometries
;
_journal_coeditor_code           SK3411
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m221
_journal_page_last               m223
_journal_paper_doi               10.1107/S0108270111022037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ta2 Cl8 O (C8 H18 S2)]'
_chemical_formula_moiety         'C8 H18 Cl8 O S2 Ta2'
_chemical_formula_sum            'C8 H18 Cl8 O S2 Ta2'
_chemical_formula_weight         839.84
_chemical_name_systematic
;
[1,2-bis(isopropylsulfanyl)ethane-2\k^2^<i>S</i>,<i>S</i>']octachlorido-
1\k^5^<i>Cl</i>,2\k^3^<i>Cl</i>-\m-oxido-ditantalum(V)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.684(3)
_cell_length_b                   13.007(2)
_cell_length_c                   21.981(4)
_cell_measurement_reflns_used    100483
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4484.2(14)
_computing_cell_refinement
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker Nonius APEXII CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36044
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.886
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0479
_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^)+47.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                4364
_reflns_number_total             5139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3411.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
;
_cod_original_cell_volume        4484.4(14)
_cod_database_code               2018155
_cod_database_fobs_code          2018155