Reactions of tetrathiotungstate and tetrathiomolybdate with substituted haloalkanes
Lang, Jian-Ping; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Journal of the Chemical Society, Dalton Transactions  (2002) 2573–; doi:10.1039/b106572f

data_7011003
_publ_section_title
;
 Reactions of tetrathiotungstate and tetrathiomolybdate with
 substituted haloalkanes
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2573
_journal_paper_doi               10.1039/b106572f
_journal_year                    2002
_chemical_formula_sum            'C56 H56 Br2 O2 P2 S8 W3'
_chemical_formula_weight         1790.84
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Mon Mar 25 09:16:55 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                101.70(3)
_cell_angle_beta                 100.97(3)
_cell_angle_gamma                73.06(3)
_cell_formula_units_Z            1
_cell_length_a                   12.543(3)
_cell_length_b                   13.160(4)
_cell_length_c                   9.969(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     1526.2(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 1.0014
_diffrn_measured_fraction_theta_max 1.0014
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7310
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.81
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  0.160
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5846
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0494
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00109|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                5846
_reflns_number_total             6990
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b106572f.txt
_cod_data_source_block           '[PPh4][W3S8(OCH2CHMeCH2Br)'
_cod_original_formula_sum        'C56 H56 Br2 O2 P2 S8 W3 '
_cod_database_code               7011003