(<i>S</i>)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II) acetone 0.25-solvate
Calmuschi-Cula, Beatrice; Timofte, Claudia; Englert, Ulli; Acta Crystallographica Section E 62 (2006) m2791–m2793; doi:10.1107/S160053680603902X

data_2211038
_publ_section_title
;
 (<i>S</i>)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II)
 acetone 0.25-solvate
;
_journal_coeditor_code           HG2100
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2791
_journal_page_last               m2793
_journal_paper_doi               10.1107/S160053680603902X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Pd (C8 H10 N) Cl (C5 H4 Cl N)], 0.25C3 H6 O'
_chemical_formula_moiety         'C13 H14 Pd N2 Cl2, 0.25C3 H6 O'
_chemical_formula_sum            'C13.75 H15.5 Cl2 N2 O0.25 Pd'
_chemical_formula_weight         390.08
_chemical_name_systematic
;
(S)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II) acetone
0.25-solvate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 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            32
_cell_length_a                   22.312(3)
_cell_length_b                   35.968(5)
_cell_length_c                   15.300(2)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.15
_cell_volume                     12279(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67215
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.6894
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6208
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .943
_refine_diff_density_min         -.488
_refine_ls_abs_structure_details 'Flack (1983), 6919 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.034(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         15724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0290
_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^)+(0.075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                14470
_reflns_number_total             15724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2100.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C13.75 H15.50 Cl2 N2 O0.25 Pd'
_cod_database_code               2211038
_cod_database_fobs_code          2211038