#------------------------------------------------------------------------------
#$Date: 2016-12-12 03:16:44 +0100 (lun 12 de dic de 2016) $
#$Revision: 189062 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101619.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_2101619
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        'trans-diammine dichloro palladiun(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 (Wiles & Young, 1981)'
_cell_angle_alpha                103.311(5)
_cell_angle_beta                 102.454(3)
_cell_angle_gamma                100.609(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5398(3)
_cell_length_b                   6.8571(4)
_cell_length_c                   6.3573(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      63
_cell_measurement_theta_min      13
_cell_volume                     262.58(2)
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       θ--2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            175
_exptl_absorpt_coefficient_mu    36.581
_exptl_crystal_density_diffrn    2.6732
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_refine_ls_number_reflns         175
_refine_ls_R_factor_obs          0.094
_refine_ls_weighting_details     'w = 1/Y'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.091
_cod_data_source_file            ab0347.cif
_cod_data_source_block           trans
_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        262.63
_cod_original_formula_sum        'H6 Cl2 N2 Pd'
_cod_database_code               2101619
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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pd(1) 0.0 0.0 0.0 1.86(6) 1 Pd 0
Pd(2) 0.0 0.5 0.0 1.86(6) 1 Pd 0
Pd(3) 0.5 0.0 0.0 1.86(6) 0.070(2) Pd 0
Pd(4) 0.5 0.5 0.0 1.86(6) 0.070(2) Pd 0
Cl(1) -0.196(2) 0.068(2) 0.262(2) 2.0(3) 1 Cl 0
Cl(2) 0.328(2) 0.569(2) 0.267(2) 2.0(3) 1 Cl 0
N(1) 0.276(3) 0.078(4) 0.250(5) 4.7(8) 1 N 3
N(2) -0.149(4) 0.574(5) 0.250(5) 4.7(8) 1 N 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
N(1) Pd(1) Cl(1) 90.0(10) yes
N(2) Pd(2) Cl(2) 90.0(10) yes
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(1) Cl(1) . 2.33(2) yes
Pd(2) Cl(2) . 2.32(2) yes
Pd(1) N(1) . 2.02(4) yes
Pd(2) N(2) . 2.05(4) yes
Cl(1) N(1) 2_556 3.58(6) yes
Cl(1) N(2) 2_566 3.49(6) yes
