{2,2-Bis[(diphenylphosphino)methyl]-1-phenyl-thiopropane-<i>P</i>,<i>P</i>',<i>S</i>}tricarbonyltungsten(0)
Wang, H.-E.; Cheng, M.-C.; Peng, S.-M.; Liu, S.-T.; Acta Crystallographica Section C 51 (1995) 198–200; doi:10.1107/S0108270194007882

data_2010465
_publ_section_title
{2,2-Bis[(diphenylphosphino)methyl]-1-phenyl-thiopropane-<i>P</i>,<i>P</i>',<i>S</i>}tricarbonyltungsten(0)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              198
_journal_page_last               200
_journal_paper_doi               10.1107/S0108270194007882
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C38 H34 O3 P2 S1 W1'
_chemical_formula_sum            'C38 H34 O3 P2 S W'
_chemical_formula_weight         816.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.176(4)
_cell_length_b                   20.336(3)
_cell_length_c                   27.728(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.47
_cell_measurement_theta_min      12.11
_cell_volume                     6866(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4456
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.62
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
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_refine_diff_density_max         0.57
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       1.21E-4(4)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3199
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.017
_reflns_number_observed          3199
_reflns_number_total             4456
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1013.cif
_cod_data_source_block           hr1013_structure_1_of_1
_cod_depositor_comments
;
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_original_formula_sum        'C38 H34 O3 P2 S1 W1'
_cod_database_code               2010465