Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure diversity and magnetic properties.
Ma, Longfei; Sun, Jibin; Lu, Xiaofeng; Zhang, Shangxi; Qi, Hui; Liu, Lei; Shao, Yongliang; Shao, Xiangfeng; Beilstein journal of organic chemistry 11 (2015) 850–859; doi:10.3762/bjoc.11.95

data_4031011
_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 Br4 Cu S8'
_chemical_formula_sum            'C34 H28 Br4 Cu S8'
_chemical_formula_weight         1076.22
_chemical_name_common            (TTF2)(CuBr4)
_chemical_name_systematic
;
(TTF2)(CuBr4)
;
_chemical_temperature_decomposition 493
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 107.985(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9096(7)
_cell_length_b                   14.1046(7)
_cell_length_c                   21.0770(10)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1940
_cell_measurement_theta_min      3.5650
_cell_volume                     3933.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.966
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8002
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6099
_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    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0494
_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/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2400
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-95-S2.cif
_cod_data_source_block           TTF2_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 '493
(decomposed)'. The value '493 (decomposed)' was changed to '493'.

'_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        3933.0(3)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4031011