(η^3^-Allyl-2κ^3^<i>C</i>)(chloro-1κ<i>Cl</i>)(μ-<i>N</i>,<i>N</i>'-diethyldithioxamidato-1:2κ^4^<i>S</i>,<i>S</i>':<i>N</i>,<i>N</i>')[diphenyl(2-pyridyl)phosphine-1κ<i>P</i>]palladium(II)platinum(II) chloroform solvate
Bruno, Giuseppe; Lanza, Santo; Nicoló, Francesco; Tresoldi, Giuseppe; Rosace, Giuseppe; Acta Crystallographica Section C 58 (2002) m316–m318; doi:10.1107/S0108270102006303

data_2012717
_publ_section_title
;(\h^3^-Allyl-2\k^3^<i>C</i>)(chloro-1\k<i>Cl</i>)(\m-<i>N</i>,<i>N</i>'-diethyldithioxamidato-1:2\k^4^<i>S</i>,<i>S</i>':<i>N</i>,<i>N</i>')[diphenyl(2-pyridyl)phosphine-1\k<i>P</i>]palladium(II)platinum(II)
 chloroform solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m316
_journal_page_last               m318
_journal_paper_doi               10.1107/S0108270102006303
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pd Pt (C3 H5) (C6 H10 N2 S2) (C17 H14 N P) Cl] C H Cl3'
_chemical_formula_moiety         'C26 H29 Cl N3 P Pd Pt S2 , C H Cl3'
_chemical_formula_sum            'C27 H30 Cl4 N3 P Pd Pt S2'
_chemical_formula_weight         934.92
_chemical_name_systematic
;(\h^3^-Allyl-2\k^3^C)(chloro-1\kCl)(\m-N,N'-diethyldithioxamidato-
1:2\k^4^S,S':N,N')[diphenyl(2-pyridyl)phosphine-1\kP]palladium(II)platinum(II)
chloroform
 solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 106.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.423(3)
_cell_length_b                   13.561(3)
_cell_length_c                   19.156(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.3
_cell_volume                     3337.6(14)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Siemens, 1990)'
_computing_molecular_graphics    'XPW in SHELXTL (Siemens, 1996)'
_computing_publication_material
'PARST95 (Nardelli, 1995, locally modified) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                3944
_reflns_number_total             7328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1566.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3337.0(10)
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012717
_cod_database_fobs_code          2012717