A distorted planar palladium complex with maleonitriledithiolato and triphenylphosphine ligands, [Pd(PPh~3~)~2~(mnt)]
Ebihara, Masahiro; Tsuchiya, Masaki; Kawamura, Takashi; Acta Crystallographica Section C 50 (1994) 1880–1882; doi:10.1107/S0108270194008516

data_2010330
_publ_section_title
;
 A distorted planar palladium complex with maleonitriledithiolato and
 triphenylphosphine ligands, [Pd(PPh~3~)~2~(mnt)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1880
_journal_page_last               1882
_journal_paper_doi               10.1107/S0108270194008516
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Pd(C4 N2 S2 )(C18 H15 P )2 ]'
_chemical_formula_sum            'C40 H30 N2 P2 Pd S2'
_chemical_formula_weight         771.16
_chemical_name_systematic
;
cis-bis(triphenylphosphine)(maleonitriledithiolato)palladium
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.119(2)
_cell_length_b                   11.039(2)
_cell_length_c                   17.9710(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1775.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1989)'
_computing_publication_material  'TEXSAN LS'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5740
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         -0.67
_refine_diff_density_min         1.29
_refine_ls_goodness_of_fit_obs   2.440
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.0190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = [\s^2^(F~o~) + p^2^(F~o~)^2^/4]^-1^, where p = 0.01 (p is a
fudge factor based on multiple measurements for the three standard
reflections)
;
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          4281
_reflns_number_total             5740
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1118.cif
_cod_data_source_block           PdPPh32mnt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 47 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1775.4(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2010330