[1,3-Bis(diphenylphosphino)propane-<i>P</i>,<i>P</i>'](1,3-propanedithiolato-<i>S</i>,<i>S</i>')palladium(II) Acetonitrile Solvate, [Pd{Ph~2~P(CH~2~)~3~PPh~2~}(SC~3~H~6~S)].CH~3~CN
Su, W.; Hong, M.; Zhou, Z.; Xue, F.; Liu, H.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 2691–2693; doi:10.1107/S0108270196008670

data_2005649
_publ_section_title
;[1,3-Bis(diphenylphosphino)propane-<i>P</i>,<i>P</i>'](1,3-propanedithiolato-<i>S</i>,<i>S</i>')palladium(II)
 Acetonitrile Solvate, [Pd{Ph~2~P(CH~2~)~3~PPh~2~}(SC~3~H~6~S)].CH~3~CN
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2691
_journal_page_last               2693
_journal_paper_doi               10.1107/S0108270196008670
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C3 H6 S2) (C27 H26 P2)] , C H3 C N'
_chemical_formula_moiety         'C32 H35 N1 P2 Pd1 S2'
_chemical_formula_sum            'C32 H35 N P2 Pd S2'
_chemical_formula_weight         666.1
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphino)propane](1,3-propanedithiolate)palladium(II),
[Pd{Ph~2~P(CH~2~)~3~PPh~2~}(SC~3~H~6~S)].CH~3~CN
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.49(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.113(2)
_cell_length_b                   16.951(3)
_cell_length_c                   18.015(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     3054.4(11)
_computing_cell_refinement       'Rigaku RAXISII software'
_computing_data_collection       'Rigaku RAXISII software (Sato et al., 1992)'
_computing_data_reduction        'Rigaku RAXISII software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF (local program)'
_computing_structure_refinement  'LSFM SHELXTL-Plus'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_measurement_device       'Rigaku R-axis II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5686
_diffrn_reflns_theta_max         22.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.73
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3863
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)] + 0.00484F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3863
_reflns_number_total             5361
_reflns_observed_criterion       refl_observed_if_F_>4_sigma(F)
_cod_data_source_file            kh1111.cif
_cod_data_source_block           PDDPPP
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-06

 Changing the space group from '-C 2y' to '-P 2ybc' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)] + 0.00484F^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F)] +
0.00484F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3054.6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H35 N1 P2 Pd1 S2'
_cod_database_code               2005649