#------------------------------------------------------------------------------
#$Date: 2023-12-03 18:53:11 +0100 (Sun 03 de Dec de 2023) $
#$Revision: 287952 $
#$URL: svn://www.crystallography.net/cod/cif/4/35/07/4350773.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_4350773
loop_
_publ_author_name
'Bassey, Euan N.'
'Paddison, Joseph A. M.'
'Keyzer, Evan N.'
'Lee, Jeongjae'
'Manuel, Pascal'
'da Silva, Ivan'
'Dutton, Siân E.'
'Grey, Clare P.'
'Cliffe, Matthew J.'
_publ_section_title
;
 Strengthening the Magnetic Interactions in Pseudobinary First-Row
 Transition Metal Thiocyanates, M(NCS)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11639
_journal_paper_doi               10.1021/acs.inorgchem.0c01478
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Fe 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Fe 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Fe N2 S2'
_chemical_formula_weight         172.001
_chemical_name_common            'iron(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)iron(II)]
;
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.038(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.630(16)
_cell_length_b                   3.742(6)
_cell_length_c                   6.168(10)
_cell_measurement_temperature    10
_cell_volume                     236.9(6)
_diffrn_ambient_temperature      10
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            orange
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_pd_instr_location               'ISIS Pulsed Neutron and Muon Source, WISH'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        1.934
_pd_proc_ls_prof_wR_expected     1.005
_pd_proc_ls_prof_wR_factor       2.986
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.970
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            FeNCS2_final_20200530.cif
_cod_data_source_block           FeNCS2
_cod_original_cell_volume        237.0(6)
_cod_original_formula_sum        'Fe1 N2 C2 S2'
_cod_database_code               4350773
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_B_iso_or_equiv
Fe 0.000000 0.000000 0.000000 1.0 Biso 0.353(14)
C1 -0.24139(14) 0.000000 0.2220(2) 1.0 Biso 0.353(14)
N1 -0.14037(13) 0.000000 0.17658(18) 1.0 Biso 0.353(14)
S1 -0.3897(3) 0.000000 0.2668(4) 1.0 Biso 0.353(14)
loop_
_audit_author_name
_audit_author_address
'Euan Bassey'
;University of Cambridge
United Kingdom
;
