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#$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102058.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_2102058
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_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'trans-[Pd (N H3)2 Br2]'
_chemical_formula_moiety         'Br2 H6 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 Br2)'
_chemical_formula_sum            'Br2 H6 N2 Pd'
_chemical_formula_weight         300.29
_chemical_name_systematic
;
trans-diammine dibromide palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                103.221(3)
_cell_angle_beta                 102.514(2)
_cell_angle_gamma                100.386(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7854(3)
_cell_length_b                   7.1057(3)
_cell_length_c                   6.6241(2)
_cell_measurement_temperature    293
_cell_volume                     294.52(2)
_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   1.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102058
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_occupancy
Pd(1) .0 .0 .0 .896(3)
Pd(2) .0 .5 .0 .896(3)
Pd(3) .08 .08 .0 .026(3)
Pd(4) .08 .58 .0 .026(3)
Pd(5) .54 .04 .0 .026(3)
Pd(6) .54 .54 .0 .026(3)
Br(1) -.2009(8) .0690(10) .2608(8) .896(3)
Br(2) .3284(8) .5710(10) .2721(6) .896(3)
Br(3) -.1409(8) .1290(10) .2608(8) .052(3)
Br(4) .3884(8) .6310(10) .2721(6) .052(3)
Br(5) -.2609(8) .0090(10) .2608(8) .052(3)
Br(6) .2684(8) .5110(10) .2721(6) .052(3)
N(1) .278(4) .072(5) .227(3) 1
N(2) -.156(4) .550(4) .241(4) 1
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
Br(1) Pd(1) N(1) 94.0(10) yes
Br(2) Pd(2) N(2) 90.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Br(1) 2.441(5) yes
Pd(2) Br(2) 2.430(5) yes
Pd(1) N(1) 2.04(2) yes
Pd(2) N(2) 2.10(5) yes
Pd(1) Pd(2) 3.5529(2) yes