#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031015.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_4031015
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         'C34 H28 O4 S8 Cu2 Br6'
_chemical_formula_sum            'C34 H28 Br6 Cu2 O4 S8'
_chemical_formula_weight         1363.58
_chemical_name_common            (TTF5)(Cu2Br6)
_chemical_name_systematic
;
(TTF5)(Cu2Br6)
;
_chemical_temperature_decomposition 421
_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                92.375(3)
_cell_angle_beta                 105.574(4)
_cell_angle_gamma                112.882(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8766(5)
_cell_length_b                   11.3774(5)
_cell_length_c                   12.1805(5)
_cell_measurement_reflns_used    5276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6570
_cell_measurement_theta_min      5.2380
_cell_volume                     1076.89(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8757
_diffrn_reflns_theta_full        72.64
_diffrn_reflns_theta_max         72.64
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    11.681
_exptl_absorpt_correction_T_max  0.86931
_exptl_absorpt_correction_T_min  0.47683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00368(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0354
_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)+(0.0442P)²+1.0335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3882
_reflns_number_total             4230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-95-S2.cif
_cod_data_source_block           TTF5_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 '421
(decomposed)'. The value '421 (decomposed)' was changed to '421'.

'_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_cell_volume        1076.89(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H28 O4 S8 Cu2 Br6'
_cod_database_code               4031015
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 0.0672(4) 0.0207(3) 0.0536(2) 0.0297(6) Uani 1 1 d .
C2 C 0.2510(4) 0.0411(3) 0.2591(3) 0.0322(6) Uani 1 1 d .
C3 C 0.3387(4) 0.1507(3) 0.2194(3) 0.0338(6) Uani 1 1 d .
C4 C 0.2098(5) -0.1506(3) 0.3927(3) 0.0399(7) Uani 1 1 d .
C5 C 0.0604(5) -0.1930(3) 0.4229(3) 0.0395(7) Uani 1 1 d .
H5 H 0.0170 -0.1353 0.4417 0.047 Uiso 1 1 calc R
C6 C -0.0238(5) -0.3250(3) 0.4247(3) 0.0394(7) Uani 1 1 d .
C7 C 0.0439(5) -0.4093(3) 0.3955(3) 0.0467(8) Uani 1 1 d .
H7 H -0.0130 -0.4975 0.3947 0.056 Uiso 1 1 calc R
C8 C 0.1943(6) -0.3625(4) 0.3679(4) 0.0555(10) Uani 1 1 d .
H8 H 0.2397 -0.4195 0.3509 0.067 Uiso 1 1 calc R
C9 C 0.2802(5) -0.2321(4) 0.3649(3) 0.0503(9) Uani 1 1 d .
H9 H 0.3813 -0.2008 0.3451 0.060 Uiso 1 1 calc R
C10 C -0.2397(6) -0.2967(5) 0.4905(4) 0.0637(11) Uani 1 1 d .
H10A H -0.3424 -0.3477 0.5084 0.096 Uiso 1 1 calc R
H10B H -0.2666 -0.2502 0.4297 0.096 Uiso 1 1 calc R
H10C H -0.1570 -0.2364 0.5580 0.096 Uiso 1 1 calc R
C11 C 0.5442(4) 0.4030(3) 0.2319(3) 0.0396(7) Uani 1 1 d .
C12 C 0.6677(4) 0.4537(3) 0.1769(3) 0.0375(7) Uani 1 1 d .
H12 H 0.7386 0.4134 0.1697 0.045 Uiso 1 1 calc R
C13 C 0.6822(4) 0.5677(3) 0.1326(3) 0.0392(7) Uani 1 1 d .
C14 C 0.5739(5) 0.6251(3) 0.1419(3) 0.0455(8) Uani 1 1 d .
H14 H 0.5850 0.7010 0.1124 0.055 Uiso 1 1 calc R
C15 C 0.4497(5) 0.5710(4) 0.1946(4) 0.0513(9) Uani 1 1 d .
H15 H 0.3756 0.6094 0.1986 0.062 Uiso 1 1 calc R
C16 C 0.4342(5) 0.4593(4) 0.2416(3) 0.0484(8) Uani 1 1 d .
H16 H 0.3521 0.4233 0.2788 0.058 Uiso 1 1 calc R
C17 C 0.9100(6) 0.5727(5) 0.0615(4) 0.0628(11) Uani 1 1 d .
H17A H 0.9868 0.6268 0.0237 0.094 Uiso 1 1 calc R
H17B H 0.8424 0.4890 0.0143 0.094 Uiso 1 1 calc R
H17C H 0.9755 0.5636 0.1348 0.094 Uiso 1 1 calc R
O1 O -0.1693(4) -0.3800(3) 0.4538(2) 0.0535(6) Uani 1 1 d .
O2 O 0.7998(4) 0.6296(3) 0.0787(3) 0.0568(7) Uani 1 1 d .
S1 S 0.24259(10) 0.16258(7) 0.08073(7) 0.03817(19) Uani 1 1 d .
S2 S 0.06037(11) -0.06567(7) 0.16379(7) 0.03806(19) Uani 1 1 d .
S3 S 0.32650(13) 0.01922(8) 0.40032(7) 0.0505(2) Uani 1 1 d .
S4 S 0.53885(11) 0.26706(9) 0.30096(9) 0.0540(3) Uani 1 1 d .
Cu Cu 0.68392(6) 0.06302(4) 0.13352(4) 0.03681(14) Uani 1 1 d .
Br1 Br 0.39997(5) -0.12151(4) 0.05656(3) 0.05058(14) Uani 1 1 d .
Br2 Br 0.74787(7) -0.02820(4) 0.29906(4) 0.06735(17) Uani 1 1 d .
Br3 Br 0.94567(5) 0.25065(4) 0.19107(4) 0.05485(14) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 S1 121.8(3) 2 .
C1 C1 S2 122.7(3) 2 .
S1 C1 S2 115.49(17) . .
C3 C2 S2 115.8(2) . .
C3 C2 S3 121.2(2) . .
S2 C2 S3 122.90(17) . .
C2 C3 S1 115.8(2) . .
C2 C3 S4 122.7(2) . .
S1 C3 S4 121.42(17) . .
C9 C4 C5 123.1(3) . .
C9 C4 S3 118.1(3) . .
C5 C4 S3 118.6(3) . .
C4 C5 C6 118.3(3) . .
O1 C6 C7 115.6(3) . .
O1 C6 C5 124.9(3) . .
C7 C6 C5 119.5(3) . .
C8 C7 C6 120.2(3) . .
C7 C8 C9 121.6(4) . .
C4 C9 C8 117.3(4) . .
C12 C11 C16 122.4(3) . .
C12 C11 S4 118.0(3) . .
C16 C11 S4 119.4(3) . .
C11 C12 C13 117.7(3) . .
O2 C13 C14 115.5(3) . .
O2 C13 C12 124.0(3) . .
C14 C13 C12 120.5(3) . .
C15 C14 C13 120.6(3) . .
C14 C15 C16 120.4(4) . .
C11 C16 C15 118.4(3) . .
C6 O1 C10 118.0(3) . .
C13 O2 C17 118.4(3) . .
C1 S1 C3 96.38(14) . .
C1 S2 C2 96.48(14) . .
C2 S3 C4 102.32(14) . .
C3 S4 C11 100.70(14) . .
Br2 Cu Br3 95.49(2) . .
Br2 Cu Br1 170.37(3) . 2_655
Br3 Cu Br1 91.45(2) . 2_655
Br2 Cu Br1 90.53(2) . .
Br3 Cu Br1 173.89(2) . .
Br1 Cu Br1 82.70(2) 2_655 .
Cu Br1 Cu 97.30(2) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.423(6) 2
C1 S1 1.693(3) .
C1 S2 1.696(3) .
C2 C3 1.376(4) .
C2 S2 1.708(3) .
C2 S3 1.736(3) .
C3 S1 1.713(3) .
C3 S4 1.735(3) .
C4 C9 1.380(5) .
C4 C5 1.380(5) .
C4 S3 1.786(3) .
C5 C6 1.397(4) .
C6 O1 1.349(4) .
C6 C7 1.394(5) .
C7 C8 1.371(6) .
C8 C9 1.387(5) .
C10 O1 1.436(5) .
C11 C12 1.384(5) .
C11 C16 1.386(5) .
C11 S4 1.782(3) .
C12 C13 1.398(4) .
C13 O2 1.360(4) .
C13 C14 1.379(5) .
C14 C15 1.375(5) .
C15 C16 1.389(5) .
C17 O2 1.419(5) .
Cu Br2 2.3414(6) .
Cu Br3 2.3646(6) .
Cu Br1 2.4383(6) 2_655
Cu Br1 2.4683(6) .
Br1 Cu 2.4383(6) 2_655
