Bis(hydrogen <small>L</small>-glutamato)palladium(II)
Seifert, Antje; Wagner, Christoph; Merzweiler, Kurt; Acta Crystallographica Section E 67 (2011) m1362–; doi:10.1107/S1600536811035860

data_2232092
_publ_section_title
;
 Bis(hydrogen <small>L</small>-glutamato)palladium(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1362
_journal_paper_doi               10.1107/S1600536811035860
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C5 H8 N O4)2]'
_chemical_formula_moiety         'C10 H16 N2 O8 Pd'
_chemical_formula_sum            'C10 H16 N2 O8 Pd'
_chemical_formula_weight         398.66
_chemical_name_common            'Palladium di(hydrogen L-glutamate)'
_chemical_name_systematic        'Bis(hydrogen L-glutamato)palladium(II)'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.725(6)
_cell_angle_beta                 99.734(6)
_cell_angle_gamma                104.245(6)
_cell_formula_units_Z            1
_cell_length_a                   4.8858(3)
_cell_length_b                   5.1605(4)
_cell_length_c                   13.3651(9)
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.11
_cell_volume                     319.90(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4724
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED</i>; Stoe & Cie, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.0701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             201
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.744
_refine_ls_abs_structure_details 'Flack (1983), 1146 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.1842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2389
_reflns_number_total             2406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2526.cif
_cod_data_source_block           I
_cod_database_code               2232092
_cod_database_fobs_code          2232092