(Dimercaptomethylenepropanedinitrilato-<i>S</i>,<i>S</i>')(pyridine)(triphenylphosphine)palladium(II)‒Acetonitrile (1/1)
Long, D.-L.; Xin, X.-Q.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 2724–2726; doi:10.1107/S0108270196004040

data_2005580
_publ_contact_author
;
        Xin-quan Xin
        State Key Laboratory of Coordination Chemistry
        Coordination Chemistry Institute
        Nanjing University
        Nanjing 210093
        P. R. China
;
_publ_section_title
;(Dimercaptomethylenepropanedinitrilato-<i>S</i>,<i>S</i>')(pyridine)(triphenylphosphine)palladium(II)--Acetonitrile
 (1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2724
_journal_page_last               2726
_journal_paper_doi               10.1107/S0108270196004040
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C4 N2 S2) (C5 H5 N) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H20 N3 P Pd S2, C2 H3 N'
_chemical_formula_sum            'C29 H23 N4 P Pd S2'
_chemical_formula_weight         629.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                93.56(2)
_cell_angle_beta                 94.94(2)
_cell_angle_gamma                94.31(3)
_cell_formula_units_Z            2
_cell_length_a                   9.733(1)
_cell_length_b                   10.601(6)
_cell_length_c                   13.835(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.93
_cell_measurement_theta_min      14.06
_cell_volume                     1414.8(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4979
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type
'empirical, \y scans (TEXSAN; Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4417
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4417
_reflns_number_total             4979
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1065.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\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=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1415(2)
_cod_database_code               2005580