Dichlorido{(<i>E</i>)-2,4,6-trimethyl-<i>N</i>-[phenyl(2-pyridyl)methylidene]aniline-κ^2^<i>N</i>,<i>N</i>'}palladium(II)
Yang, Cheng-Hsien; Peng, Ya-Liu; Wang, Mei-Hua; Shih, Kuo-Chen; Hsueh, Mao-Lin; Acta Crystallographica Section E 66 (2010) m633–; doi:10.1107/S1600536810016466

data_2226254
_publ_section_title
;
 Dichlorido{(<i>E</i>)-2,4,6-trimethyl-<i>N</i>-[phenyl(2-pyridyl)methylidene]aniline-\k^2^<i>N</i>,<i>N</i>'}palladium(II)
;
_journal_coeditor_code           PK2244
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m633
_journal_paper_doi               10.1107/S1600536810016466
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd Cl2 (C21 H20 N2)]'
_chemical_formula_moiety         'C21 H20 Cl2 N2 Pd'
_chemical_formula_sum            'C21 H20 Cl2 N2 Pd'
_chemical_formula_weight         477.69
_chemical_name_systematic
;
Dichlorido{(<i>E</i>)-2,4,6-trimethyl-<i>N</i>-[phenyl(2-
pyridyl)methylidene]aniline-\k^2^<i>N</i>,<i>N'</i>}palladium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4807(6)
_cell_length_b                   15.1483(13)
_cell_length_c                   17.7147(15)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      2.60
_cell_measurement_theta_min      2.92
_cell_volume                     2007.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11233
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983), 1670 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3871
_reflns_number_total             3956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               2226254
_cod_database_fobs_code          2226254