#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101684
loop_
_publ_author_name
'E. Horn'
'A. Horiuchi'
'K. Ito'
'T. Nakahodo'
'M. Watabe'
'T. T. Takahashi'
'C. A. Horiuchi'
_publ_section_title
;
Crystal structure of dichlorobis(3,5-dimethylisoxazolato)palladium
(II), PdCl₂(C₅H₇NO)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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       ω-2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_refinement_flags
Pd(1) 1.0000 0.0000 1.0000 0.03199(10) Uani d . 1 1 a S
Cl(1) 0.6946(2) -0.2139(1) 0.8222(2) 0.0501(3) Uani d . 1 2 i .
O(1) 0.8715(4) 0.2993(3) 1.1333(4) 0.0389(7) Uani d . 1 2 i .
N(1) 0.8687(5) 0.1659(4) 0.9260(5) 0.0363(8) Uani d . 1 2 i .
C(1) 0.7781(5) 0.3983(5) 1.0456(7) 0.0352(9) Uani d . 1 2 i .
C(2) 0.7195(6) 0.3345(5) 0.7938(7) 0.0382(9) Uani d . 1 2 i .
C(3) 0.7784(5) 0.1869(5) 0.7248(6) 0.0343(8) Uani d . 1 2 i .
C(4) 0.7594(7) 0.5443(5) 1.2375(8) 0.047(1) Uani d . 1 2 i .
C(5) 0.7480(6) 0.0632(6) 0.4697(7) 0.046(1) Uani d . 1 2 i .
H(1) 0.657(7) 0.380(6) 0.693(9) 0.0594 Uiso calc . 1 2 i .
H(2) 0.7172 0.6216 1.1601 0.0779 Uiso calc . 1 2 i .
H(3) 0.6490 0.4944 1.2701 0.0779 Uiso calc . 1 2 i .
H(4) 0.8722 0.6023 1.3741 0.0779 Uiso calc . 1 2 i .
H(5) 0.6292 0.0734 0.3402 0.0909 Uiso calc . 1 2 i .
H(6) 0.8558 0.1102 0.4548 0.0909 Uiso calc . 1 2 i .
H(7) 0.7100 -0.0495 0.4464 0.0909 Uiso calc . 1 2 i .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 20 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 28 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 4 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 4 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 4 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd 0 2 -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 -2
2 1 0
2 -1 -3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Pd(1) Cl(1) 180.0 1_555 1_555 2_757 yes
Cl(1) Pd(1) N(1) 89.69(10) 1_555 1_555 1_555 yes
Cl(1) Pd(1) N(1) 90.31(10) 1_555 1_555 2_757 yes
Cl(1) Pd(1) N(1) 90.31(10) 2_757 1_555 1_555 yes
Cl(1) Pd(1) N(1) 89.69(10) 2_757 1_555 2_757 yes
N(1) Pd(1) N(1) 180.0 1_555 1_555 2_757 yes
N(1) O(1) C(1) 107.5(2) 1_555 1_555 1_555 yes
N(1) O(1) C(2) 72.3(2) 1_555 1_555 1_555 yes
N(1) O(1) C(3) 34.8(2) 1_555 1_555 1_555 yes
C(1) O(1) C(2) 35.2(2) 1_555 1_555 1_555 yes
C(1) O(1) C(3) 72.7(2) 1_555 1_555 1_555 yes
C(2) O(1) C(3) 37.5(1) 1_555 1_555 1_555 yes
Pd(1) N(1) O(1) 116.3(2) 1_555 1_555 1_555 yes
Pd(1) N(1) C(1) 151.9(2) 1_555 1_555 1_555 yes
Pd(1) N(1) C(2) 172.7(2) 1_555 1_555 1_555 yes
Pd(1) N(1) C(3) 136.1(2) 1_555 1_555 1_555 yes
O(1) N(1) C(1) 35.6(2) 1_555 1_555 1_555 yes
O(1) N(1) C(2) 70.9(2) 1_555 1_555 1_555 yes
O(1) N(1) C(3) 107.6(3) 1_555 1_555 1_555 yes
C(1) N(1) C(2) 35.3(1) 1_555 1_555 1_555 yes
C(1) N(1) C(3) 72.0(2) 1_555 1_555 1_555 yes
C(2) N(1) C(3) 36.7(2) 1_555 1_555 1_555 yes
O(1) C(1) N(1) 36.9(2) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 109.4(3) 1_555 1_555 1_555 yes
O(1) C(1) C(3) 71.3(2) 1_555 1_555 1_555 yes
O(1) C(1) C(4) 115.7(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 72.5(2) 1_555 1_555 1_555 yes
N(1) C(1) C(3) 34.4(1) 1_555 1_555 1_555 yes
N(1) C(1) C(4) 152.6(3) 1_555 1_555 1_555 yes
C(2) C(1) C(3) 38.1(2) 1_555 1_555 1_555 yes
C(2) C(1) C(4) 134.9(4) 1_555 1_555 1_555 yes
C(3) C(1) C(4) 172.8(3) 1_555 1_555 1_555 yes
O(1) C(2) N(1) 36.8(1) 1_555 1_555 1_555 yes
O(1) C(2) C(1) 35.4(2) 1_555 1_555 1_555 yes
O(1) C(2) C(3) 70.4(2) 1_555 1_555 1_555 yes
N(1) C(2) C(1) 72.2(2) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 33.6(2) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 105.9(3) 1_555 1_555 1_555 yes
C(1) C(2) H(1) 125(3) 1_555 1_555 1_555 yes
C(3) C(2) H(1) 128(2) 1_555 1_555 1_555 yes
O(1) C(3) N(1) 37.6(2) 1_555 1_555 1_555 yes
O(1) C(3) C(1) 36.0(1) 1_555 1_555 1_555 yes
O(1) C(3) C(2) 72.0(2) 1_555 1_555 1_555 yes
O(1) C(3) C(5) 158.6(3) 1_555 1_555 1_555 yes
N(1) C(3) C(1) 73.6(2) 1_555 1_555 1_555 yes
N(1) C(3) C(2) 109.7(3) 1_555 1_555 1_555 yes
N(1) C(3) C(5) 121.0(3) 1_555 1_555 1_555 yes
C(1) C(3) C(2) 36.0(2) 1_555 1_555 1_555 yes
C(1) C(3) C(5) 165.3(3) 1_555 1_555 1_555 yes
C(2) C(3) C(5) 129.3(3) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd(1) Cl(1) 2.294(1) 1_555 1_555 yes
Pd(1) Cl(1) 2.294(1) 1_555 2_757 yes
Pd(1) N(1) 1.994(3) 1_555 1_555 yes
Pd(1) N(1) 1.994(3) 1_555 2_757 yes
O(1) N(1) 1.398(4) 1_555 1_555 yes
O(1) C(1) 1.356(4) 1_555 1_555 yes
O(1) C(2) 2.205(4) 1_555 1_555 yes
O(1) C(3) 2.184(4) 1_555 1_555 yes
N(1) C(1) 2.221(4) 1_555 1_555 yes
N(1) C(2) 2.224(5) 1_555 1_555 yes
N(1) C(3) 1.308(4) 1_555 1_555 yes
C(1) C(2) 1.347(5) 1_555 1_555 yes
C(1) C(3) 2.201(5) 1_555 1_555 yes
C(1) C(4) 1.482(5) 1_555 1_555 yes
C(2) C(3) 1.412(5) 1_555 1_555 yes
C(2) H(1) 0.91(5) 1_555 1_555 yes
C(3) C(5) 1.492(5) 1_555 1_555 yes
C(4) H(2) 0.989 1_555 1_555 yes
C(4) H(3) 0.966 1_555 1_555 yes
C(4) H(4) 0.886 1_555 1_555 yes
C(5) H(5) 1.041 1_555 1_555 yes
C(5) H(6) 0.877 1_555 1_555 yes
C(5) H(7) 0.903 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) H(1) 3.06(5) 1_555 2_656 ?
Cl(1) H(1) 3.26(5) 1_555 1_545 ?
O(1) C(5) 3.539(5) 1_555 1_556 ?
O(1) C(4) 3.592(5) 1_555 2_768 ?
C(4) H(1) 3.46(5) 1_555 2_667 ?
