Crystal structure of dichlorobis(3,5-dimethylisoxazolato)palladium (II), PdCl~2~(C~5~H~7~NO)~2~
E. Horn; A. Horiuchi; K. Ito; T. Nakahodo; M. Watabe; T. T. Takahashi; C. A. Horiuchi; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 27–28; doi:

data_8101684
_publ_section_title
;
Crystal structure of dichlorobis(3,5-dimethylisoxazolato)palladium
(II), PdCl~2~(C~5~H~7~NO)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10 H14 Cl2 N2 O2 Pd '
_chemical_formula_sum            'C10 H14 Cl2 N2 O2 Pd'
_chemical_formula_weight         371.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Dec  1 23:04:12 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                109.38(2)
_cell_angle_beta                 108.03(2)
_cell_angle_gamma                101.89(3)
_cell_formula_units_Z            1
_cell_length_a                   7.543(2)
_cell_length_b                   8.629(3)
_cell_length_c                   6.161(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      7.0
_cell_volume                     337.7(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan[5]
_computing_publication_material  teXsan[5]
_computing_structure_refinement  teXsan[5]
_computing_structure_solution    SIR-92[5]
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R''
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08398
_diffrn_orient_matrix_UB_12      0.02547
_diffrn_orient_matrix_UB_13      -0.09019
_diffrn_orient_matrix_UB_21      -0.11788
_diffrn_orient_matrix_UB_22      -0.06857
_diffrn_orient_matrix_UB_23      -0.16507
_diffrn_orient_matrix_UB_31      -0.03266
_diffrn_orient_matrix_UB_32      0.10843
_diffrn_orient_matrix_UB_33      0.01343
_diffrn_radiation_detector       'scintillation counter''
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode''
_diffrn_radiation_type           'Mo K\a''
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1979
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        -0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983[6])'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.653
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.509
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.0458
_refine_ls_shift/esd_mean        0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0357
_reflns_number_observed          1690
_reflns_number_total             1857
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            1267-1411.cff
_cod_data_source_block           atsum1
_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_original_cell_volume        337.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H14 Cl2 N2 O2 Pd '
_cod_database_code               8101684