(<i>S</i>)-α-Benzylprolinium <i>cis</i>-[(<i>S</i>)-α-benzylprolinato]dichloridopalladium(II)
Hobart, Jr, David B.; Merola, Joseph S.; Acta Crystallographica Section E 69 (2013) m261–m262; doi:10.1107/S1600536813009525

data_2238024
_publ_section_title
;
 (<i>S</i>)-\a-Benzylprolinium
 <i>cis</i>-[(<i>S</i>)-\a-benzylprolinato]dichloridopalladium(II)
;
_journal_coeditor_code           SJ5316
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_page_last               m262
_journal_paper_doi               10.1107/S1600536813009525
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H16 N O2) [Pd Cl2 (C12 H14 N O2)]'
_chemical_formula_moiety         'C12 H16 N O2 , C12 H14 Cl2 N O2 Pd '
_chemical_formula_sum            'C24 H30 Cl2 N2 O4 Pd'
_chemical_formula_weight         587.80
_chemical_name_systematic
;
(</i>S</i>)-\a-Benzylprolinium
<i>cis</i>-[(</i>S</i>)-\a-benzylprolinato]dichloridopalladium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.376(3)
_cell_angle_beta                 93.421(3)
_cell_angle_gamma                101.996(3)
_cell_formula_units_Z            3
_cell_length_a                   10.6095(5)
_cell_length_b                   12.3870(4)
_cell_length_c                   14.6878(4)
_cell_measurement_reflns_used    16328
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      32.5688
_cell_measurement_theta_min      3.4316
_cell_volume                     1840.79(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.8924
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear orange red'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.1865
_exptl_crystal_size_mid          0.1219
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.767
_refine_ls_abs_structure_details 'Flack (1983), 11561 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.039(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         23898
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                21552
_reflns_number_total             23898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5316.cif
_cod_data_source_block           I
_cod_original_cell_volume        1840.80(11)
_cod_database_code               2238024
_cod_database_fobs_code          2238024