#------------------------------------------------------------------------------
#$Date: 2016-12-12 02:16:44 +0000 (Mon, 12 Dec 2016) $
#$Revision: 189062 $
#$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
_atom_site_attached_hydrogens
Pd(1) .0 .0 .0 .896(3) 0
Pd(2) .0 .5 .0 .896(3) 0
Pd(3) .08 .08 .0 .026(3) 0
Pd(4) .08 .58 .0 .026(3) 0
Pd(5) .54 .04 .0 .026(3) 0
Pd(6) .54 .54 .0 .026(3) 0
Br(1) -.2009(8) .0690(10) .2608(8) .896(3) 0
Br(2) .3284(8) .5710(10) .2721(6) .896(3) 0
Br(3) -.1409(8) .1290(10) .2608(8) .052(3) 0
Br(4) .3884(8) .6310(10) .2721(6) .052(3) 0
Br(5) -.2609(8) .0090(10) .2608(8) .052(3) 0
Br(6) .2684(8) .5110(10) .2721(6) .052(3) 0
N(1) .278(4) .072(5) .227(3) 1 3
N(2) -.156(4) .550(4) .241(4) 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_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