(1,1-Dimercaptoethene-2,2-dicarbonitrilato-<i>S</i>,<i>S</i>')bis(triphenylphosphine)palladium(II) Diacetonitrile Solvate
Bao, Mutai; Cao, Rong; Su, Weiping; Hong, Maochun; Acta Crystallographica Section C 54 (1998) 1622–1624; doi:10.1107/S0108270198006465

data_2007795
_publ_section_title
;(1,1-Dimercaptoethene-2,2-dicarbonitrilato-<i>S</i>,<i>S</i>')bis(triphenylphosphine)palladium(II)
 Diacetonitrile Solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1622
_journal_page_last               1624
_journal_paper_doi               10.1107/S0108270198006465
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd (C4 N2 S2) (C18 H15 P)2], 2C2 H3 N1'
_chemical_formula_moiety         'C40 H30 N2 P2 Pd S2,2(C2 H3 N)'
_chemical_formula_sum            'C44 H36 N4 P2 Pd S2'
_chemical_formula_weight         853.23
_chemical_name_systematic
;
bis(tripenylphosphino)-2,2-dicyano-1,1-ethylenedithiolate
palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.90(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.957(3)
_cell_length_b                   13.877(3)
_cell_length_c                   21.831(4)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     4121.5(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15630
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type
'semi-empirical from equivalent reflections (XEMP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .654
_refine_diff_density_min         -.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.162
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.1350P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .092
_refine_ls_wR_factor_obs         .070
_reflns_number_observed          5829
_reflns_number_total             7175
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            da1006.cif
_cod_data_source_block           da1006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.1350P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0542P)^2^+3.1350P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007795