#------------------------------------------------------------------------------
#$Date: 2023-12-01 20:23:56 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559345.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_1559345
loop_
_publ_author_name
'Matthew J. Cliffe'
'Jeongjae Lee'
'Joseph A. M. Paddison'
'Sam Schott'
'Paromita Mukherjee'
'Michael W. Gaultois'
'Pascal Manuel'
'Henning Sirringhaus'
'Sian E. Dutton'
'Clare P. Grey'
_publ_section_title
;
 Low-dimensional quantum magnetism in Cu(NCS)2, a molecular framework material
;
_journal_coden_ASTM              PRBHB7
_journal_issue                   14
_journal_name_full               'Physical Review B'
_journal_page_first              144421
_journal_paper_doi               10.1103/PhysRevB.97.144421
_journal_volume                  97
_journal_year                    2018
_chemical_formula_moiety         '(Cu 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Cu 2+) (N1 C1 S1-)2'
_chemical_formula_sum            'C2 Cu N2 S2'
_chemical_formula_weight         179.714
_chemical_name_common            'copper(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)copper(II)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.37048(18)
_cell_angle_beta                 85.07189(18)
_cell_angle_gamma                113.49967(16)
_cell_formula_units_Z            1
_cell_length_a                   3.91596(02)
_cell_length_b                   5.65637(02)
_cell_length_c                   6.06770(03)
_cell_measurement_temperature    300
_cell_volume                     120.7286(10)
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.414537
_diffrn_source                   'APS 11-BM'
_pd_instr_location               'APS synchrotron, 11-BM'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
;
None
;
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        5.332
_pd_proc_ls_prof_wR_expected     6.239
_pd_proc_ls_prof_wR_factor       6.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.1449
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file
APS_CuSCN2_refined_final_withmetadata_for_COD.cif
_cod_data_source_block           CuNCS2
_cod_original_cell_volume        120.7286(9)
_cod_original_formula_sum        'Cu1 N2 C2 S2'
_cod_database_code               1559345
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.02473(29) 0.01389(23) 0.03187(29) -0.00294(19) 0.00303(22) -0.01200(20)
C1 0 0 0 0 0 0
N1 0 0 0 0 0 0
S1 0 0 0 0 0 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 0 0 0 1 0
C1 -0.26002(45) -0.48453(33) 0.78756(28) 1 1.30(4)
N1 0.12878(37) -0.71537(25) 0.15861(23) 1 1.44(3)
S1 -0.45039(14) 0.22294(9) 0.71543(8) 1 1.611(14)
