Chloro(diethyl dithiophosphato-<i>S</i>,<i>S</i>')(triphenylphosphine-<i>P</i>)palladium(II)
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Narayan, Sanjay; Jain, Vimal K.; Acta Crystallographica Section C 55 (1999) 541–543; doi:10.1107/S0108270198014905

data_2008342
_publ_section_title
;Chloro(diethyl
 dithiophosphato-<i>S</i>,<i>S</i>')(triphenylphosphine-<i>P</i>)palladium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              541
_journal_page_last               543
_journal_paper_doi               10.1107/S0108270198014905
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pd Cl (C4 H10 O2 P S2) (C18 H15 P)]'
_chemical_formula_moiety         'C22 H25 Cl1 O2 P2 Pd1 S2'
_chemical_formula_sum            'C22 H25 Cl O2 P2 Pd S2'
_chemical_formula_weight         589.36
_chemical_melting_point          393
_chemical_name_systematic
;
Chloro(diethyl dithiophosphato-S,S')(triphenylphosphine-P)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.178(3)
_cell_length_b                   9.233(4)
_cell_length_c                   30.904(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      8.7
_cell_volume                     5086(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8923
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   '\y-scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       pillar
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      0.902
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.1660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.217
_refine_ls_wR_factor_obs         0.159
_reflns_number_observed          6826
_reflns_number_total             8923
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 'calc w = 1/[s^2^(Fo^2^)+(
0.1660P)^2^] 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^)+( 0.1660P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C22 H25 Cl1 O2 P2 Pd1 S2'
_cod_database_code               2008342