Chlorido{2-[(dimethylamino)methyl]phenyl-κ^2^<i>C</i>^1^,<i>N</i>}(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)palladium(II)
Clements, Jason W.; Stojanovic, Milorad; Hoffman, Norris W.; Sykora, Richard E.; Acta Crystallographica Section E 66 (2010) m1639–m1640; doi:10.1107/S1600536810047367

data_2228484
_publ_section_title
;
 Chlorido{2-[(dimethylamino)methyl]phenyl-\k^2^<i>C</i>^1^,<i>N</i>}(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)palladium(II)
;
_journal_coeditor_code           NG5067
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1639
_journal_page_last               m1640
_journal_paper_doi               10.1107/S1600536810047367
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C9 H12 N) Cl (C4 H6 N2)]'
_chemical_formula_moiety         'C13 H18 Cl N3 Pd'
_chemical_formula_sum            'C13 H18 Cl N3 Pd'
_chemical_formula_weight         358.15
_chemical_name_systematic
;
Chlorido{2-[(dimethylamino)methyl]phenyl-\k^2^<i>C</i>^1^,<i>N</i>}(1-
methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^]palladium(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   25.5485(15)
_cell_length_b                   10.0057(6)
_cell_length_c                   5.6733(4)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6229
_cell_measurement_theta_min      3.1349
_cell_volume                     1450.27(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6592
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.382
_refine_ls_abs_structure_details 'Flack (1983), 852 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                2057
_reflns_number_total             2373
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ng5067.cif
_cod_data_source_block           I
_cod_database_code               2228484
_cod_database_fobs_code          2228484