TTFs nonsymmetrically fused with alkylthiophenic moieties.
Silva, Rafaela A. L.; Vieira, Bruno J. C.; Andrade, Marta M.; Santos, Isabel C.; Rabaça, Sandra; Belo, Dulce; Almeida, Manuel; Beilstein journal of organic chemistry 11 (2015) 628–637; doi:10.3762/bjoc.11.71

data_4030952
_publ_section_title
;
 TTFs nonsymmetrically fused with alkylthiophenic moieties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              628
_journal_page_last               637
_journal_paper_doi               10.3762/bjoc.11.71
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C15 H12 N2 S7, C8 Au N4 S4'
_chemical_formula_sum            'C23 H12 Au N6 S11'
_chemical_formula_weight         922.01
_chemical_name_systematic
;
 ?
;
_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                86.2350(10)
_cell_angle_beta                 86.1760(10)
_cell_angle_gamma                71.7200(10)
_cell_formula_units_Z            2
_cell_length_a                   7.25300(10)
_cell_length_b                   8.38770(10)
_cell_length_c                   26.2705(4)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.64
_cell_volume                     1512.47(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25691
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.2108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                6057
_reflns_number_total             6102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-71-S4.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

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

 Adding full bibliography for 4030950--4030952.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4030952