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_7011002
_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            'C30 H31 Mo O2 P S4'
_chemical_formula_weight         678.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Mar 25 09:15:52 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.682(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7259(6)
_cell_length_b                   18.4227(8)
_cell_length_c                   17.6303(8)
_cell_measurement_temperature    273.2
_cell_volume                     3137.5(3)
_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 0.9472
_diffrn_measured_fraction_theta_max 0.9472
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7046
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     406
_refine_ls_number_reflns         2673
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.4228
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2673
_reflns_number_total             6823
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b106572f.txt
_cod_data_source_block           '[PPh4][MoS3(S-C6H11O2)]-ccd'
_cod_original_cell_volume        3137.5(2)
_cod_original_formula_sum        'C30 H31 Mo O2 P S4 '
_cod_database_code               7011002