#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031016.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_4031016
loop_
_publ_author_name
'Ma, Longfei'
'Sun, Jibin'
'Lu, Xiaofeng'
'Zhang, Shangxi'
'Qi, Hui'
'Liu, Lei'
'Shao, Yongliang'
'Shao, Xiangfeng'
_publ_section_title
;
 Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure
 diversity and magnetic properties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              850
_journal_page_last               859
_journal_paper_doi               10.3762/bjoc.11.95
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C40 H28 N O8 S8 Cu Br2'
_chemical_formula_sum            'C40 H28 Br2 Cu N O8 S8'
_chemical_formula_weight         1130.48
_chemical_name_common            (TTF6)(CuBr2)(CH3CN)
_chemical_name_systematic
;
(TTF6)(CuBr2)(CH3CN)
;
_chemical_temperature_decomposition 487
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.253(4)
_cell_angle_beta                 88.684(4)
_cell_angle_gamma                80.707(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0605(3)
_cell_length_b                   11.1170(7)
_cell_length_c                   13.7852(6)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9930
_cell_measurement_theta_min      3.3990
_cell_volume                     1218.68(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9869
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.78943
_exptl_absorpt_correction_T_min  0.55468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+2.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3785
_reflns_number_total             5499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-95-S2.cif
_cod_data_source_block           TTF6_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '487
(decomposed)'. The value '487 (decomposed)' was changed to '487'.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031010--4031017.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H28 N O8 S8 Cu Br2'
_cod_database_code               4031016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5458(6) 0.9840(5) 0.0413(4) 0.0391(11) Uani 1 1 d .
C2 C 0.6838(6) 0.9792(5) 0.2076(4) 0.0377(11) Uani 1 1 d .
C3 C 0.7117(6) 0.8635(5) 0.1779(4) 0.0382(11) Uani 1 1 d .
C4 C 0.5726(6) 1.0946(5) 0.3763(3) 0.0394(11) Uani 1 1 d .
C5 C 0.4278(6) 1.0459(5) 0.3642(4) 0.0474(13) Uani 1 1 d .
H5 H 0.4284 0.9828 0.3205 0.057 Uiso 1 1 calc R
C6 C 0.2826(7) 1.0891(6) 0.4155(4) 0.0554(15) Uani 1 1 d .
H6 H 0.1865 1.0543 0.4072 0.066 Uiso 1 1 calc R
C7 C 0.2795(7) 1.1842(6) 0.4794(4) 0.0590(16) Uani 1 1 d .
H7 H 0.1815 1.2137 0.5142 0.071 Uiso 1 1 calc R
C8 C 0.4220(7) 1.2348(6) 0.4910(4) 0.0544(15) Uani 1 1 d .
H8 H 0.4192 1.2999 0.5331 0.065 Uiso 1 1 calc R
C9 C 0.5702(6) 1.1908(5) 0.4410(4) 0.0414(12) Uani 1 1 d .
C10 C 0.7249(7) 1.2427(6) 0.4597(4) 0.0508(14) Uani 1 1 d .
C11 C 0.8350(10) 1.4136(8) 0.5157(6) 0.084(2) Uani 1 1 d .
H11A H 0.7967 1.4942 0.5397 0.126 Uiso 1 1 calc R
H11B H 0.9022 1.4184 0.4578 0.126 Uiso 1 1 calc R
H11C H 0.9012 1.3663 0.5640 0.126 Uiso 1 1 calc R
C12 C 0.6723(6) 0.6404(5) 0.2474(4) 0.0402(11) Uani 1 1 d .
C13 C 0.5008(7) 0.6899(6) 0.2535(4) 0.0535(14) Uani 1 1 d .
H13 H 0.4681 0.7740 0.2526 0.064 Uiso 1 1 calc R
C14 C 0.3811(8) 0.6154(7) 0.2606(5) 0.0674(18) Uani 1 1 d .
H14 H 0.2681 0.6498 0.2642 0.081 Uiso 1 1 calc R
C15 C 0.4254(9) 0.4913(8) 0.2624(6) 0.076(2) Uani 1 1 d .
H15 H 0.3433 0.4415 0.2676 0.091 Uiso 1 1 calc R
C16 C 0.5929(9) 0.4412(6) 0.2564(5) 0.0656(18) Uani 1 1 d .
H16 H 0.6230 0.3569 0.2567 0.079 Uiso 1 1 calc R
C17 C 0.7189(7) 0.5137(5) 0.2499(4) 0.0461(13) Uani 1 1 d .
C18 C 0.8974(8) 0.4571(5) 0.2477(4) 0.0494(13) Uani 1 1 d .
C19 C 1.0902(11) 0.2768(7) 0.2168(7) 0.097(3) Uani 1 1 d .
H19A H 1.0906 0.1959 0.1932 0.146 Uiso 1 1 calc R
H19B H 1.1320 0.2724 0.2816 0.146 Uiso 1 1 calc R
H19C H 1.1607 0.3180 0.1754 0.146 Uiso 1 1 calc R
O1 O 0.8658(5) 1.1896(5) 0.4453(4) 0.0801(16) Uani 1 1 d .
O2 O 0.6916(6) 1.3562(4) 0.4939(3) 0.0685(12) Uani 1 1 d .
O3 O 1.0109(5) 0.5078(4) 0.2726(3) 0.0622(11) Uani 1 1 d .
O4 O 0.9185(6) 0.3439(4) 0.2170(4) 0.0741(14) Uani 1 1 d .
S1 S 0.63994(18) 0.83632(12) 0.06262(10) 0.0432(3) Uani 1 1 d .
S2 S 0.57660(18) 1.08634(12) 0.12832(10) 0.0442(3) Uani 1 1 d .
S3 S 0.82714(16) 0.73780(13) 0.23797(10) 0.0446(3) Uani 1 1 d .
S4 S 0.76437(16) 1.03492(14) 0.31240(10) 0.0457(3) Uani 1 1 d .
Cu Cu 0.0000 1.0000 0.0000 0.0429(3) Uani 1 2 d S
Br1 Br 0.15000(9) 0.93609(7) 0.15698(6) 0.0702(3) Uani 1 1 d .
C03 C 0.789(2) 0.3446(10) -0.0172(9) 0.073(4) Uani 0.50 1 d P
C04 C 0.770(2) 0.4700(12) -0.0122(8) 0.079(5) Uani 0.50 1 d P
N02 N 0.754(3) 0.5650(13) -0.0080(11) 0.142(8) Uani 0.50 1 d P
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
C1 C1 S2 123.5(5) 2_675 .
C1 C1 S1 121.4(5) 2_675 .
S2 C1 S1 115.2(3) . .
C3 C2 S2 116.6(4) . .
C3 C2 S4 125.9(4) . .
S2 C2 S4 117.1(3) . .
C2 C3 S1 116.5(4) . .
C2 C3 S3 126.9(4) . .
S1 C3 S3 116.4(3) . .
C5 C4 C9 119.1(5) . .
C5 C4 S4 121.2(4) . .
C9 C4 S4 119.7(4) . .
C6 C5 C4 121.1(6) . .
C5 C6 C7 120.0(6) . .
C8 C7 C6 119.5(5) . .
C7 C8 C9 121.2(6) . .
C8 C9 C4 119.1(5) . .
C8 C9 C10 119.8(5) . .
C4 C9 C10 121.1(5) . .
O1 C10 O2 123.1(6) . .
O1 C10 C9 124.3(6) . .
O2 C10 C9 112.6(5) . .
C17 C12 C13 118.8(5) . .
C17 C12 S3 120.9(4) . .
C13 C12 S3 120.4(4) . .
C14 C13 C12 120.7(6) . .
C15 C14 C13 121.0(6) . .
C14 C15 C16 119.1(6) . .
C15 C16 C17 121.7(7) . .
C16 C17 C12 118.7(5) . .
C16 C17 C18 120.3(6) . .
C12 C17 C18 121.0(5) . .
O3 C18 O4 123.8(6) . .
O3 C18 C17 124.1(6) . .
O4 C18 C17 112.1(5) . .
C10 O2 C11 116.5(5) . .
C18 O4 C19 116.7(5) . .
C1 S1 C3 95.6(2) . .
C1 S2 C2 96.0(2) . .
C3 S3 C12 100.0(2) . .
C2 S4 C4 100.5(2) . .
Br1 Cu Br1 180.0 . 2_575
N02 C04 C03 179(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.382(10) 2_675
C1 S2 1.713(5) .
C1 S1 1.719(5) .
C2 C3 1.337(7) .
C2 S2 1.742(5) .
C2 S4 1.758(5) .
C3 S1 1.750(5) .
C3 S3 1.758(5) .
C4 C5 1.377(7) .
C4 C9 1.398(7) .
C4 S4 1.797(5) .
C5 C6 1.375(8) .
C6 C7 1.381(9) .
C7 C8 1.372(9) .
C8 C9 1.387(7) .
C9 C10 1.485(8) .
C10 O1 1.206(7) .
C10 O2 1.337(7) .
C11 O2 1.447(8) .
C12 C17 1.398(7) .
C12 C13 1.404(7) .
C12 S3 1.781(5) .
C13 C14 1.370(9) .
C14 C15 1.368(10) .
C15 C16 1.376(10) .
C16 C17 1.395(8) .
C17 C18 1.474(8) .
C18 O3 1.208(7) .
C18 O4 1.317(7) .
C19 O4 1.462(9) .
Cu Br1 2.5401(8) .
Cu Br1 2.5401(8) 2_575
C03 C04 1.380(17) .
C04 N02 1.045(17) .
