Dichlorido{2-[(2,6-diethylphenyl)iminomethyl]quinoline-κ^2^<i>N</i>,<i>N</i>'}palladium(II) acetonitrile monosolvate
Motswainyana, William M.; Onani, Martin O.; Jacobs, Jeroen; Van Meervelt, Luc; Acta Crystallographica Section C 68 (2012) m356–m358; doi:10.1107/S0108270112045970

data_2018726
_publ_section_title
;
 Dichlorido{2-[(2,6-diethylphenyl)iminomethyl]quinoline-\k^2^<i>N</i>,<i>N</i>'}palladium(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           SK3458
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m356
_journal_page_last               m358
_journal_paper_doi               10.1107/S0108270112045970
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C20 H20 N2)] , C2 H3 N'
_chemical_formula_moiety         'C20 H20 Cl2 N2 Pd, C2 H3 N'
_chemical_formula_sum            'C22 H23 Cl2 N3 Pd'
_chemical_formula_weight         506.73
_chemical_name_systematic
;
Dichlorido{2-[(2,6-diethylphenyl)iminomethyl]quinoline-
\k^2^<i>N</i>,<i>N</i>'}palladium(II) acetonitrile monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.164(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8874(3)
_cell_length_b                   19.3046(8)
_cell_length_c                   14.2966(7)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      26.3141
_cell_measurement_theta_min      2.7360
_cell_volume                     2127.97(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8662
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.9250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                3798
_reflns_number_total             4314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3458.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.99(16)
_cod_database_code               2018726
_cod_database_fobs_code          2018726