[<i>N</i>,<i>N</i>'-Bis(diphenylphosphino)pyridine-2,6-diamine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>']chloropalladium(II) chloride monohydrate 1,2-dichloroethane solvate
Wiedermann, Julia; Benito-Garagorri, David; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 62 (2006) m1106–m1108; doi:10.1107/S1600536806014188

data_2208894
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(diphenylphosphino)pyridine-2,6-diamine-\k^3^<i>P</i>,<i>N</i>^1^,<i>P</i>']chloropalladium(II)
 chloride monohydrate 1,2-dichloroethane solvate
;
_journal_coeditor_code           HB2037
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1106
_journal_page_last               m1108
_journal_paper_doi               10.1107/S1600536806014188
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Cl (C29 H25 N3 P2)] Cl, H2 O, C2 H4 Cl2'
_chemical_formula_moiety         'C29 H25 Cl N3 P2 Pd, C2 H4 Cl2, H2 O, Cl'
_chemical_formula_sum            'C31 H31 Cl4 N3 O P2 Pd'
_chemical_formula_weight         771.73
_chemical_name_systematic
;
[N,N'-Bis(diphenylphosphino)pyridine-2,6-diamine-
\k^3^P,N^1^,P']chloropalladium(II) chloride monohydrate 1,2-dichloroethane
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.0720(10)
_cell_angle_beta                 89.2750(10)
_cell_angle_gamma                84.6070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7915(10)
_cell_length_b                   12.2186(11)
_cell_length_c                   13.5664(12)
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.46
_cell_volume                     1663.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT, SADABS (Sheldrick, 1996) and XPREP (Bruker, 1999)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 1999) and MERCURY (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22229
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8236
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0438P)^2^+0.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                6816
_reflns_number_total             8236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2208894
_cod_database_fobs_code          2208894