#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001881.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_2001881
loop_
_publ_author_name
'\<Dur\<cansk\'a, E.'
'Ko\<z\'i\<sek, J.'
'\<Dur\'ik, J.'
'Kettmann, V.'
_publ_section_title
;
 Redetermination of the structure of
 <i>trans</i>-tetraamminebis(thiocyanato-<i>N</i>)nickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              535
_journal_page_last               536
_journal_paper_doi               10.1107/S0108270192007121
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C2 H12 N6 Ni S2'
_chemical_formula_weight         243.0
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 75.42(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.359(9)
_cell_length_b                   8.128(7)
_cell_length_c                   5.608(5)
_cell_volume                     501.1(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.27
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      1.5940(10)
_exptl_crystal_F_000             252
_cod_data_source_file            mu0288.cif
_cod_data_source_block           mu0288_structure_1_of_1
_cod_original_cell_volume        501.1(8)
_cod_original_formula_sum        'C2 H12 N6 Ni1 S2'
_cod_database_code               2001881
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0 0 0 .0403(2)
S .35780(10) 0 -.6817(2) .0579(3)
C .2378(2) 0 -.4544(5) .0379(9)
N .1510(2) 0 -.3003(5) .0529(10)
N1 .0835(2) .1862(3) .1599(4) .0527(8)
H1 .123(2) .256(4) .054(5) .100(10)
H2 .038(2) .252(4) .259(5) .110(10)
H3 .128(2) .152(4) .238(5) .100(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N Ni N1 88.70(10)
Ni N C 175.8(3)
N C S 177.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni N 2.079(3)
Ni N1 2.103(3)
N C 1.136(3)
C S 1.615(3)
N1 H1 0.86(3)
N1 H2 0.85(3)
N1 H3 0.80(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053985
