(Benzyl isocyanide-κ<i>C</i>^1^)chlorido(2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl-κ^2^<i>C</i>^1^,<i>N</i>)palladium(II)
Mafud, Ana C.; Oliviera, Milene A. R.; Gambardella, Maria T. P.; Acta Crystallographica Section E 69 (2013) m36–; doi:10.1107/S1600536812049768

data_2237228
_publ_section_title
;
 (Benzyl
 isocyanide-\k<i>C</i>^1^)chlorido(2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl-\k^2^<i>C</i>^1^,<i>N</i>)palladium(II)
;
_journal_coeditor_code           SU2529
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m36
_journal_paper_doi               10.1107/S1600536812049768
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd (C11 H13 Cl N) Cl (C8 H7 N)]'
_chemical_formula_moiety         'C19 H20 Cl2 N2 Pd1'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pd'
_chemical_formula_weight         453.67
_chemical_name_systematic
;
(Benzyl
isocyanide-\k<i>C</i>^1^)chlorido(2-chloro-3-dimethylamino-1-phenylprop-
1-en-1-yl-\k^2^<i>C</i>^1^,<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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2529(7)
_cell_length_b                   11.0931(10)
_cell_length_c                   27.640(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.22
_cell_measurement_theta_min      11.19
_cell_volume                     1917.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3421
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -1.069
_refine_ls_abs_structure_details 'Flack (1983),  161 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2420
_reflns_number_total             3358
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2529.cif
_cod_data_source_block           I
_cod_database_code               2237228
_cod_database_fobs_code          2237228