Dichlorido{2,6-diisopropyl-<i>N</i>-[(<i>S</i>)-pyrrolidin-2-ylmethyl]aniline-κ^2^<i>N</i>,<i>N</i>'}palladium(II)
Nayab, Saira; Lee, Hong-In; Jeong, Jong Hwa; Acta Crystallographica Section E 69 (2013) m238–m239; doi:10.1107/S1600536813008271

data_2237822
_publ_section_title
;
 Dichlorido{2,6-diisopropyl-<i>N</i>-[(<i>S</i>)-pyrrolidin-2-ylmethyl]aniline-\k^2^<i>N</i>,<i>N</i>'}palladium(II)
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_journal_coeditor_code           FK2069
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m238
_journal_page_last               m239
_journal_paper_doi               10.1107/S1600536813008271
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd Cl2 (C17 H28 N2)]'
_chemical_formula_moiety         'C17 H28 Cl2 N2 Pd'
_chemical_formula_sum            'C17 H28 Cl2 N2 Pd'
_chemical_formula_weight         437.71
_chemical_name_systematic
Dichlorido{2,6-diisopropyl-<i>N</i>-[(<i>S</i>)-pyrrolidin-2-ylmethyl]aniline-\k^2^<i>N</i>,<i>N</i>'}palladium(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.851(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.287(3)
_cell_length_b                   8.6534(12)
_cell_length_c                   18.355(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      9.0
_cell_volume                     3843.8(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_molecular_graphics    'ORTEPIII(Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3790
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.2845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3089
_reflns_number_total             3580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2069.cif
_cod_data_source_block           I
_cod_original_cell_volume        3843.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237822
_cod_database_fobs_code          2237822