#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031014.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_4031014
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 Cu Br4'
_chemical_formula_sum            'C34 H28 Br4 Cu O4 S8'
_chemical_formula_weight         1140.22
_chemical_name_common            (TTF4)(CuBr4)
_chemical_name_systematic
;
(TTF4)(CuBr4)
;
_chemical_temperature_decomposition 512
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9103(8)
_cell_length_b                   19.5008(5)
_cell_length_c                   16.3696(5)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2560
_cell_measurement_theta_min      3.5350
_cell_volume                     4121.2(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.917
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13851
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.850
_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    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0516
_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)+(0.0173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2419
_reflns_number_total             4816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-95-S2.cif
_cod_data_source_block           TTF4_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 '512
(decomposed)'. The value '512 (decomposed)' was changed to '512'.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pccn
_cod_original_formula_sum        'C34 H28 O4 S8 Cu Br4'
_cod_database_code               4031014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3030(3) 0.2604(2) 0.4501(2) 0.0308(12) Uani 1 1 d .
C2 C 0.4685(4) 0.3263(3) 0.4289(3) 0.0385(13) Uani 1 1 d .
C3 C 0.3583(5) 0.4909(3) 0.2597(3) 0.0530(16) Uani 1 1 d .
H3 H 0.3133 0.4816 0.2167 0.064 Uiso 1 1 calc R
C4 C 0.4970(4) 0.2618(3) 0.4551(3) 0.0414(14) Uani 1 1 d .
C5 C 0.5897(5) 0.0740(3) 0.6106(3) 0.0554(17) Uani 1 1 d .
H5 H 0.5647 0.0653 0.6628 0.066 Uiso 1 1 calc R
C6 C 0.4821(5) 0.4528(3) 0.3575(4) 0.0535(16) Uani 1 1 d .
C7 C 0.6614(5) 0.0345(3) 0.4861(4) 0.0614(18) Uani 1 1 d .
H7 H 0.6870 -0.0010 0.4540 0.074 Uiso 1 1 calc R
C8 C 0.4195(5) 0.4402(3) 0.2911(3) 0.0513(17) Uani 1 1 d .
H8 H 0.4188 0.3969 0.2674 0.062 Uiso 1 1 calc R
C10 C 0.6205(4) 0.1533(3) 0.5017(4) 0.0479(15) Uani 1 1 d .
C11 C 0.3640(5) 0.5567(3) 0.2926(4) 0.0561(18) Uani 1 1 d .
C12 C 0.4892(5) 0.5194(3) 0.3885(4) 0.069(2) Uani 1 1 d .
H12 H 0.5336 0.5288 0.4318 0.082 Uiso 1 1 calc R
C13 C 0.4301(6) 0.5712(3) 0.3545(4) 0.073(2) Uani 1 1 d .
H13 H 0.4357 0.6158 0.3741 0.088 Uiso 1 1 calc R
C14 C 0.2987(6) 0.6714(3) 0.2837(5) 0.113(3) Uani 1 1 d .
H14A H 0.2499 0.6979 0.2528 0.170 Uiso 1 1 calc R
H14B H 0.3668 0.6905 0.2771 0.170 Uiso 1 1 calc R
H14C H 0.2799 0.6722 0.3404 0.170 Uiso 1 1 calc R
C15 C 0.6288(5) 0.0212(3) 0.5644(4) 0.0492(15) Uani 1 1 d .
C16 C 0.5872(5) 0.1401(3) 0.5798(4) 0.0575(17) Uani 1 1 d .
H16 H 0.5629 0.1758 0.6123 0.069 Uiso 1 1 calc R
C18 C 0.6020(5) -0.0619(3) 0.6688(3) 0.0701(19) Uani 1 1 d .
H18A H 0.6125 -0.1099 0.6785 0.105 Uiso 1 1 calc R
H18B H 0.5296 -0.0513 0.6734 0.105 Uiso 1 1 calc R
H18C H 0.6401 -0.0358 0.7085 0.105 Uiso 1 1 calc R
C19 C 0.6566(5) 0.0999(3) 0.4545(3) 0.0600(18) Uani 1 1 d .
H19 H 0.6778 0.1080 0.4011 0.072 Uiso 1 1 calc R
O1 O 0.2984(4) 0.6024(2) 0.2551(3) 0.0808(14) Uani 1 1 d .
O2 O 0.6373(3) -0.04486(19) 0.5891(2) 0.0681(13) Uani 1 1 d .
Cu2 Cu 0.2500 0.2500 0.18229(5) 0.0426(3) Uani 1 2 d S
Br1 Br 0.25590(5) 0.13719(3) 0.12528(3) 0.0548(2) Uani 1 1 d .
Br3 Br 0.42213(5) 0.24948(3) 0.23433(4) 0.0596(2) Uani 1 1 d .
S1 S 0.39928(10) 0.20640(7) 0.47729(8) 0.0413(4) Uani 1 1 d .
S2 S 0.33890(11) 0.33936(7) 0.42043(9) 0.0423(4) Uani 1 1 d .
S3 S 0.62633(12) 0.23898(8) 0.46498(12) 0.0710(5) Uani 1 1 d .
S4 S 0.56038(12) 0.38756(8) 0.40157(10) 0.0660(5) 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 0.0033 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 121.6(5) 2 .
C1 C1 S1 122.0(5) 2 .
S2 C1 S1 116.4(3) . .
C4 C2 S2 115.1(4) . .
C4 C2 S4 121.6(4) . .
S2 C2 S4 123.2(3) . .
C8 C3 C11 119.4(6) . .
C2 C4 S1 116.6(4) . .
C2 C4 S3 121.3(4) . .
S1 C4 S3 122.1(3) . .
C15 C5 C16 120.4(5) . .
C8 C6 C12 119.4(6) . .
C8 C6 S4 121.8(4) . .
C12 C6 S4 118.7(5) . .
C15 C7 C19 120.8(5) . .
C3 C8 C6 120.5(5) . .
C16 C10 C19 119.0(5) . .
C16 C10 S3 120.3(5) . .
C19 C10 S3 120.5(5) . .
C13 C11 O1 126.0(6) . .
C13 C11 C3 120.9(6) . .
O1 C11 C3 113.1(6) . .
C13 C12 C6 119.8(6) . .
C11 C13 C12 119.8(6) . .
O2 C15 C5 125.3(5) . .
O2 C15 C7 115.7(5) . .
C5 C15 C7 119.0(5) . .
C10 C16 C5 120.4(5) . .
C7 C19 C10 120.4(5) . .
C11 O1 C14 117.6(5) . .
C15 O2 C18 118.0(4) . .
Br3 Cu2 Br3 138.05(5) . 2
Br3 Cu2 Br1 96.09(2) . .
Br3 Cu2 Br1 99.98(2) 2 .
Br3 Cu2 Br1 99.98(2) . 2
Br3 Cu2 Br1 96.09(2) 2 2
Br1 Cu2 Br1 134.05(4) . 2
C1 S1 C4 95.4(2) . .
C1 S2 C2 96.3(2) . .
C4 S3 C10 103.4(3) . .
C2 S4 C6 102.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.428(9) 2
C1 S2 1.680(4) .
C1 S1 1.688(5) .
C2 C4 1.379(6) .
C2 S2 1.698(5) .
C2 S4 1.742(5) .
C3 C8 1.365(7) .
C3 C11 1.395(7) .
C4 S1 1.700(5) .
C4 S3 1.736(5) .
C5 C15 1.372(7) .
C5 C16 1.384(7) .
C6 C8 1.377(7) .
C6 C12 1.397(7) .
C6 S4 1.778(6) .
C7 C15 1.375(7) .
C7 C19 1.376(7) .
C10 C16 1.374(7) .
C10 C19 1.378(7) .
C10 S3 1.777(5) .
C11 C13 1.355(8) .
C11 O1 1.375(7) .
C12 C13 1.383(8) .
C14 O1 1.423(7) .
C15 O2 1.355(6) .
C18 O2 1.421(6) .
Cu2 Br3 2.3800(7) .
Cu2 Br3 2.3800(7) 2
Cu2 Br1 2.3908(6) .
Cu2 Br1 2.3908(6) 2
