#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2102061.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_2102061
loop_
_publ_author_name
'Kirik, S. D.'
'Solovyov, L. A.'
'Blokhin, A. I.'
'Yakimov, I. S.'
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              419
_journal_page_last               425
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'beta-trans-[Pd (N H3)2 I2]'
_chemical_formula_moiety         'H6 I2 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 I2)'
_chemical_formula_sum            'H6 I2 N2 Pd'
_chemical_formula_weight         394.29
_chemical_name_systematic
;
beta-trans-diammine diiodide palladium(II)
;
_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, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.8347(5)
_cell_length_b                   8.8410(5)
_cell_length_c                   8.6081(2)
_cell_measurement_temperature    293
_cell_volume                     672.36(5)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    av0024.cif
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_occupancy
Pd .0 .0 .0 1
I(1) .2121(2) .2076(2) -.0095(4) .963(3)
I(2) -.2076(2) .2121(2) .0095(4) .037(3)
N .052(3) .017(5) .2340(10) 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_distance
_geom_bond_publ_flag
Pd I(1) . 2.624(2) yes
Pd N . 2.070(10) yes
Pd I(1) 6_555 3.628(2) yes
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
I(1) Pd N 80.0(10) yes