An organopalladium(II) compound including enolate oxygen- and <i>sp</i>^3^-carbon-bound 1,3-dimethylbarbiturate ligands: (1,2-diaminoethane)bis(1,3-dimethylbarbiturato)palladium(II) 5.5-hydrate
Noguchi, Kishie; Yuge, Hidetaka; Miyamoto, Takeshi Ken; Acta Crystallographica Section C 56 (2000) e40–e41; doi:10.1107/S010827010000041X

data_2010671
_publ_section_title
;
 An organopalladium(II) compound including enolate oxygen- and
 <i>sp</i>^3^-carbon-bound 1,3-dimethylbarbiturate ligands:
 (1,2-diaminoethane)bis(1,3-dimethylbarbiturato)palladium(II)
 5.5-hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e40
_journal_page_last               e41
_journal_paper_doi               10.1107/S010827010000041X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd (C6 H7 N2 O3)2(C2 H8 N2)], 5.5H2 O'
_chemical_formula_moiety         'C14 H22 N6 O6 Pd, 5.5H2 O'
_chemical_formula_sum            'C14 H33 N6 O11.5 Pd'
_chemical_formula_weight         575.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.505(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.225(3)
_cell_length_b                   8.307(3)
_cell_length_c                   25.396(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      16.77
_cell_volume                     4686.6(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating Mo anticathode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0493
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6982
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        .9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      1.67
_exptl_crystal_density_method    'flotation in CCl~4~/CHBr~3~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         .46
_refine_diff_density_min         -.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.9140P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .080
_reflns_number_gt                4810
_reflns_number_total             6837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0161.cif
_cod_data_source_block           I
_cod_original_cell_volume        4686.4(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010671
_cod_database_fobs_code          2010671