<i>trans</i>-Bis(1-cyclohexylpyrrolidin-2-one)dinitratopalladium(II)
Takahashi, Yuya; Ikeda, Yasuhisa; Acta Crystallographica Section E 65 (2009) m1533–m1534; doi:10.1107/S1600536809045930

data_2224124
_publ_section_title
;
 <i>trans</i>-Bis(1-cyclohexylpyrrolidin-2-one)dinitratopalladium(II)
;
_journal_coeditor_code           BR2124
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1533
_journal_page_last               m1534
_journal_paper_doi               10.1107/S1600536809045930
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd (N O3)2 (C10 H17 N O)2]'
_chemical_formula_moiety         'C20 H34 N4 O8 Pd1'
_chemical_formula_sum            'C20 H34 N4 O8 Pd'
_chemical_formula_weight         564.91
_chemical_name_systematic
;
<i>trans</i>-Bis(1-cyclohexylpyrrolidin-2-one)dinitratopalladium(II)
;
_space_group_IT_number           2
_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
_cell_angle_alpha                60.8650(19)
_cell_angle_beta                 66.057(2)
_cell_angle_gamma                68.845(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6431(5)
_cell_length_b                   9.8892(8)
_cell_length_c                   10.1118(7)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     597.24(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994) and DIRDIF99 (Beurskens <i>et
al.</i>,
1999)
;
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5836
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1999)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             292.00
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2696
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.1351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2662
_reflns_number_total             2696
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            br2124.cif
_cod_data_source_block           I
_cod_original_cell_volume        597.24(7)
_cod_original_formula_sum        'C20 H34 N4 O8 Pd1'
_cod_database_code               2224124
_cod_database_fobs_code          2224124