#------------------------------------------------------------------------------
#$Date: 2021-12-04 05:31:55 +0200 (Sat, 04 Dec 2021) $
#$Revision: 271115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565534.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_1565534
loop_
_publ_author_name
'Huang, Yulong'
'Mitchell, Travis'
'Yost, Dillon C.'
'Hu, Yong'
'Benedict, Jason B.'
'Grossman, Jeffrey C.'
'Ren, Shenqiang'
_publ_section_title
;
 Emerged Metallicity in Molecular Ferromagnetic Wires.
;
_journal_issue                   22
_journal_name_full               'Nano letters'
_journal_page_first              9746
_journal_page_last               9753
_journal_paper_doi               10.1021/acs.nanolett.1c03663
_journal_volume                  21
_journal_year                    2021
_chemical_formula_moiety         'C4 Cu N6, C10 H8 S8'
_chemical_formula_sum            'C14 H8 Cu N6 S8'
_chemical_formula_weight         580.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3099(7)
_cell_length_b                   13.9369(8)
_cell_length_c                   13.8855(12)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.867
_cell_measurement_theta_min      2.461
_cell_volume                     1990.7(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.073
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1894 before and 0.1001 after correction.
The Ratio of minimum to maximum transmission is 0.6591.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0170P)²+1.6348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1633
_reflns_number_total             2043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nl1c03663_si_002.cif
_cod_data_source_block           (bedt-ttf)cu[n(cn)2]2
_cod_database_code               1565534
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C4(H4a,H4b)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.750000 0.71786(3) 0.500000 0.03562(15) Uani 1 2 d S T P . .
S2 S 0.05752(6) 0.60325(5) 0.42526(4) 0.02858(17) Uani 1 1 d . . . . .
S1 S 0.31690(6) 0.59770(5) 0.35537(4) 0.02932(17) Uani 1 1 d . . . . .
S4 S -0.08111(6) 0.61745(5) 0.23391(5) 0.03278(18) Uani 1 1 d . . . . .
S3 S 0.23394(7) 0.61873(6) 0.14982(5) 0.0439(2) Uani 1 1 d . . . . .
N1 N 0.5606(2) 0.62354(16) 0.22954(15) 0.0362(6) Uani 1 1 d . . . . .
N2 N 0.6512(2) 0.64600(17) 0.39563(15) 0.0350(5) Uani 1 1 d . . . . .
N3 N 0.6442(2) 0.69505(17) 0.08477(15) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.6143(2) 0.63835(17) 0.31600(18) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.6094(2) 0.66425(17) 0.15493(18) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.2229(2) 0.59983(16) 0.45280(16) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.0671(2) 0.61057(16) 0.30055(17) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.1887(2) 0.60990(17) 0.26855(17) 0.0258(5) Uani 1 1 d . . . . .
C5 C -0.0318(2) 0.58506(19) 0.11649(17) 0.0311(6) Uani 1 1 d . . . . .
H5A H -0.006536 0.518000 0.117103 0.037 Uiso 1 1 calc R U . . .
H5B H -0.105171 0.592504 0.069646 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0802(3) 0.6450(2) 0.08540(18) 0.0370(7) Uani 1 1 d . . . . .
H4A H 0.059921 0.712248 0.094562 0.044 Uiso 1 1 calc R U . . .
H4B H 0.088815 0.634954 0.017001 0.044 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 119.43(14) . 2_656 ?
N2 Cu1 N3 98.38(9) . 7_665 ?
N2 Cu1 N3 116.76(9) . 8_565 ?
N2 Cu1 N3 116.76(9) 2_656 7_665 ?
N2 Cu1 N3 98.38(9) 2_656 8_565 ?
N3 Cu1 N3 107.55(14) 8_565 7_665 ?
C1 S2 C3 95.79(11) . . ?
C1 S1 C2 95.86(12) . . ?
C3 S4 C5 100.21(12) . . ?
C2 S3 C4 101.60(12) . . ?
C6 N1 C7 119.9(2) . . ?
C6 N2 Cu1 150.4(2) . . ?
C7 N3 Cu1 156.7(2) . 7_665 ?
N2 C6 N1 173.0(3) . . ?
N3 C7 N1 173.9(3) . . ?
S1 C1 S2 115.34(13) . . ?
C1 C1 S2 122.6(2) 2_556 . ?
C1 C1 S1 122.1(3) 2_556 . ?
S4 C3 S2 115.23(14) . . ?
C2 C3 S2 116.07(19) . . ?
C2 C3 S4 128.70(19) . . ?
S1 C2 S3 115.03(14) . . ?
C3 C2 S1 116.74(18) . . ?
C3 C2 S3 128.23(19) . . ?
S4 C5 H5A 109.0 . . ?
S4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 S4 112.83(19) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
S3 C4 H4A 108.7 . . ?
S3 C4 H4B 108.7 . . ?
C5 C4 S3 114.10(18) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.986(2) . ?
Cu1 N2 1.986(2) 2_656 ?
Cu1 N3 2.054(2) 7_665 ?
Cu1 N3 2.054(2) 8_565 ?
S2 C1 1.723(2) . ?
S2 C3 1.744(2) . ?
S1 C1 1.716(2) . ?
S1 C2 1.737(2) . ?
S4 C3 1.735(2) . ?
S4 C5 1.798(2) . ?
S3 C2 1.747(2) . ?
S3 C4 1.805(3) . ?
N1 C6 1.304(3) . ?
N1 C7 1.310(3) . ?
N2 C6 1.150(3) . ?
N3 C7 1.144(3) . ?
C1 C1 1.390(5) 2_556 ?
C3 C2 1.358(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.511(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C3 C2 S1 2.2(3) . . . . ?
S2 C3 C2 S3 -178.47(15) . . . . ?
S4 C3 C2 S1 -177.65(14) . . . . ?
S4 C3 C2 S3 1.7(4) . . . . ?
S4 C5 C4 S3 71.7(2) . . . . ?
C1 S2 C3 S4 -179.33(14) . . . . ?
C1 S2 C3 C2 0.8(2) . . . . ?
C1 S1 C2 S3 176.58(14) . . . . ?
C1 S1 C2 C3 -4.0(2) . . . . ?
C3 S2 C1 S1 -3.56(15) . . . . ?
C3 S2 C1 C1 175.77(9) . . . 2_556 ?
C3 S4 C5 C4 -52.8(2) . . . . ?
C2 S1 C1 S2 4.47(15) . . . . ?
C2 S1 C1 C1 -174.87(9) . . . 2_556 ?
C2 S3 C4 C5 -43.6(2) . . . . ?
C5 S4 C3 S2 -162.38(14) . . . . ?
C5 S4 C3 C2 17.4(3) . . . . ?
C4 S3 C2 S1 -173.17(15) . . . . ?
C4 S3 C2 C3 7.5(3) . . . . ?
