#------------------------------------------------------------------------------
#$Date: 2023-12-03 18:53:11 +0100 (Sun 03 de Dec de 2023) $
#$Revision: 287952 $
#$URL: svn://www.crystallography.net/cod/cif/4/35/07/4350774.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_4350774
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         '(Mn 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Mn 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Mn N2 S2'
_chemical_formula_weight         171.094
_chemical_name_common            'manganese(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)manganese(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                 105.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8370(17)
_cell_length_b                   3.8824(6)
_cell_length_c                   6.2175(9)
_cell_measurement_temperature    1.5
_cell_volume                     252.26(7)
_diffrn_ambient_temperature      1.5
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            yellow
_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        6.451
_pd_proc_ls_prof_wR_expected     25.174
_pd_proc_ls_prof_wR_factor       7.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            MnNCS2_final_20200528.cif
_cod_data_source_block           MnNCS2
_cod_original_formula_sum        'Mn1 N2 C2 S2'
_cod_database_code               4350774
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_U_12
Mn1 0.0049(12) 0.0101(12) 0.0285(13) -0.0021(9) 0 0
N 0.0049(12) 0.0101(12) 0.0285(13) -0.0021(9) 0 0
C 0.0049(12) 0.0101(12) 0.0285(13) -0.0021(9) 0 0
S 0.0049(12) 0.0101(12) 0.0285(13) -0.0021(9) 0 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 0.000000 0.000000 0.000000 1.0
N -0.1445(2) 0.000000 0.1723(4) 1.0
C -0.2465(4) 0.000000 0.2278(7) 1.0
S -0.3743(7) 0.000000 0.2721(11) 1.0
loop_
_audit_author_name
_audit_author_address
'Euan Bassey'
;University of Cambridge
United Kingdom
;
