<i>trans</i>-Dichloro(2-chloroaniline-κ<i>N</i>)(triphenylphosphine-κ<i>P</i>)palladium(II) dichloromethane solvate
Maliha Asma; Werner Kaminsky; Amin Badshah; Acta Crystallographica Section E 61 (2005) m1797–m1798; doi:10.1107/S1600536805025729

data_2206676
_publ_section_title
;<i>trans</i>-Dichloro(2-chloroaniline-\k<i>N</i>)(triphenylphosphine-\k<i>P</i>)palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           CV6568
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1797
_journal_page_last               m1798
_journal_paper_doi               10.1107/S1600536805025729
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd Cl2 (C6 H5 Cl N) (C18 H15 P)], C H2 Cl2'
_chemical_formula_moiety         'C24 H21 Cl3 N P Pd, C H2 Cl2'
_chemical_formula_sum            'C25 H23 Cl5 N P Pd'
_chemical_formula_weight         652.06
_chemical_melting_point          421
_chemical_name_systematic
;
trans-Dichloro(4-chloroaniline-\kN)(triphenylphosphine-\kP)palladium(II)
dichloromethane 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
_cell_angle_alpha                104.6190(10)
_cell_angle_beta                 89.9230(10)
_cell_angle_gamma                112.7541(12)
_cell_formula_units_Z            2
_cell_length_a                   10.0120(2)
_cell_length_b                   10.3890(2)
_cell_length_c                   14.2220(4)
_cell_measurement_reflns_used    621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.21
_cell_volume                     1312.30(5)
_computing_cell_refinement       'HKL/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        HKL/SCALEPACK
_computing_molecular_graphics    'maXus (Mackay et al., 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1996)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL2000; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                4057
_reflns_number_total             6247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6568.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               2206676
_cod_database_fobs_code          2206676