<i>trans</i>-Bis(benzylamine)dichloropalladium(II) bis(dimethyl sulfoxide) solvate
Decken, Andreas; Gisia L. Pisegna; Christopher M. Vogels; Stephen A. Westcott; Acta Crystallographica Section C 56 (2000) 1071–1072; doi:10.1107/S0108270100008428

data_2011314
_publ_section_title
;
 <i>trans</i>-Bis(benzylamine)dichloropalladium(II) bis(dimethyl
 sulfoxide) solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1071
_journal_page_last               1072
_journal_paper_doi               10.1107/S0108270100008428
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[PdCl2 (C7 H9 N)2 ] , 2C2 H6 OS '
_chemical_formula_moiety         'C14 H18 Cl2 N2 Pd , 2C2 H6 OS'
_chemical_formula_sum            'C18 H30 Cl2 N2 O2 Pd S2'
_chemical_formula_weight         547.86
_chemical_name_systematic        ' Trans-Dichlorodibenzylaminepalladium(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.242(2)
_cell_length_b                   16.187(5)
_cell_length_c                   10.596(3)
_cell_measurement_reflns_used    12890
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      3
_cell_volume                     1169.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 100
_diffrn_measurement_device       'Rigaku AFC8/Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12890
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         'all frames'
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  .864
_exptl_absorpt_correction_T_min  .500
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku Corporation, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .12
_refine_diff_density_max         .804
_refine_diff_density_min         -.728
_refine_ls_extinction_coef       .0117(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          .0355
_refine_ls_R_factor_gt           .0256
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;     calc w = 1/[\s^2^(Fo^2^)+(0.0150P)^2^+1.2000P] where
       P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         .0641
_refine_ls_wR_factor_ref         .0594
_reflns_number_gt                2703
_reflns_number_total             3088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1279.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011314
_cod_database_fobs_code          2011314