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#$Date: 2016-12-12 04:16:44 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/16/2101620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101620
loop_
_publ_author_name
'Kirik, S. D.'
'Solovyov, L. A.'
'Blokhin, A. I.'
'Yakimov, I. S.'
'Blokhina, M. L.'
_publ_section_title
;
 Structures and isomerization in diamminedichloropalladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              909
_journal_page_last               916
_journal_paper_doi               10.1107/S0108768196005988
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_moiety         '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_sum            'Cl2 H6 N2 Pd'
_chemical_formula_weight         211.39
_chemical_name_systematic        'beta-trans-diammine dichloro palladiun(II)'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S (Wiles & Young, 1981)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.1540(2)
_cell_length_b                   8.1482(2)
_cell_length_c                   7.79450(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      75
_cell_measurement_theta_min      18
_cell_volume                     517.870(19)
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       θ--2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            135
_exptl_absorpt_coefficient_mu    37.098
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_refine_ls_number_reflns         135
_refine_ls_R_factor_obs          0.111
_refine_ls_weighting_details     'w = 1/Y'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.109
_cod_data_source_file            ab0347.cif
_cod_data_source_block           btrans
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/Y'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        517.87
_cod_original_formula_sum        'H6 Cl2 N2 Pd'
_cod_database_code               2101620
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pd 0.0 0.0 0.0 0.89(8) 1 Pd 0
N 0.026(3) 0.021(3) 0.2530(10) 1.9(5) 1 N 3
Cl 0.1960(10) 0.2100(10) -0.0110(10) 2.0(2) 0.710(10) Cl 0
Cl(1) -0.2100(10) 0.1960(10) 0.0110(10) 2.0(3) 0.290(10) Cl 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Pd N 84.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd Cl . . 2.350(10) yes
Pd N . . 1.99(2) yes
Pd Cl 6_555 . 3.420(10) yes
N Cl . 7_555 3.18(4) yes
N Cl . 4_555 3.47(4) yes
