<i>cis</i>-μ-Chloro-μ-<i>p</i>-toluenethiolato-bis[chloro(triethylphosphine)palladium]
Alyea, Elmer C.; Kannan, Shanmugaperumal; Ferguson, George; Acta Crystallographica Section C 56 (2000) e493–e494; doi:10.1107/S0108270100013408

data_2011546
_publ_section_title
<i>cis</i>-\m-Chloro-\m-<i>p</i>-toluenethiolato-bis[chloro(triethylphosphine)palladium]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e493
_journal_page_last               e494
_journal_paper_doi               10.1107/S0108270100013408
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd2 Cl3 (C7 H7 S) (C6 H15 P)2]'
_chemical_formula_moiety         'C19 H37 Cl3 P2 Pd2 S'
_chemical_formula_sum            'C19 H37 Cl3 P2 Pd2 S'
_chemical_formula_weight         678.69
_chemical_name_systematic
;
cis-\m-Chloro-\m-p-toluenethiolato-bis[chloro(triethylphosphine)palladium]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.132(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8564(7)
_cell_length_b                   17.4629(16)
_cell_length_c                   9.7865(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      10.00
_cell_volume                     1341.7(3)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .0631
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2652
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  .883
_exptl_absorpt_correction_T_min  .746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .07
_refine_diff_density_max         .475
_refine_diff_density_min         -.546
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .975
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                1842
_reflns_number_total             2457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0405.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011546
_cod_database_fobs_code          2011546