(<i>R</i>)-Di-μ-acetato-κ^2^<i>O</i>:<i>O</i>'-bis{[2-(1-aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]palladium(II)}, (<i>R</i>)-di-μ-chloro-bis{[2-(1-aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]palladium(II)} and [<i>SP</i>-4-4]-(<i>R</i>)-[2-(1-aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]chloro(pyridine-κ<i>N</i>)palladium(II)
Calmuschi, Beatrice; Englert, Ulli; Acta Crystallographica Section C 58 (2002) m545–m548; doi:10.1107/S0108270102018218

data_2013047
_publ_section_title
;(<i>R</i>)-Di-\m-acetato-\k^2^<i>O</i>:<i>O</i>'-bis{[2-(1-aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)},
 (<i>R</i>)-di-\m-chloro-bis{[2-(1-aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)}
 and
 [<i>SP</i>-4-4]-(<i>R</i>)-[2-(1-aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]chloro(pyridine-\k<i>N</i>)palladium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m545
_journal_page_last               m548
_journal_paper_doi               10.1107/S0108270102018218
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd (C8 H10 N) Cl (C5 H5 N)]'
_chemical_formula_moiety         'C13 H15 Cl N2 Pd'
_chemical_formula_sum            'C13 H15 Cl N2 Pd'
_chemical_formula_weight         341.12
_chemical_name_systematic
;
[SP-4-4]-(R)-[2-(1-aminoethyl)phenyl-\k^2^C^1^,N]chloro(pyridine-
\kN)palladium(II)
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.511(5)
_cell_length_b                   18.511(5)
_cell_length_c                   15.698(6)
_cell_measurement_reflns_used    37267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.56
_cell_volume                     5379(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.098
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37248
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            coluorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          1.05
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Flack (1983); 3192 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6731
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                5005
_reflns_number_total             6731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1575.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013047
_cod_database_fobs_code          2013047