Structure of dimethyl(phenyl)phosphonium tris(1,2-benzenedithiolato)tungsten(V)
Burrow, T. E.; Morris, R. H.; Hills, A.; Hughes, D. L.; Richards, R. L.; Acta Crystallographica Section C 49 (1993) 1591–1594; doi:10.1107/S0108270193001295

data_2001369
_publ_section_title
;
 Structure of dimethyl(phenyl)phosphonium
 tris(1,2-benzenedithiolato)tungsten(V)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1591
_journal_page_last               1594
_journal_paper_doi               10.1107/S0108270193001295
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H24 P S6 W'
_chemical_formula_weight         743.7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.928(2)
_cell_length_b                   14.814(2)
_cell_length_c                   15.028(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2878.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3856
_diffrn_reflns_theta_max         17.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.59
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark green'
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       'Wedge shaped'
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.0
_refine_diff_density_min         -2.1
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1822
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s^-2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1319
_reflns_number_total             1822
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1035.cif
_cod_data_source_block           al1035_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-21

 Removing the 'x,y,z+1', 'x,y,z' space group operations, adding the
 '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2' space group
 operations and updating the space group information. The
 _geom_angle_site_symmetry_3 and _geom_bond_site_symmetry_2 data items
 were modified accordingly.

 Antanas Vaitkus,
 2017-11-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s^-2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s^-2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001369