An unexpected TTFAQ donor–fluorene acceptor reaction resulting in a novel salt: 2,6-dihexyloxy-9,10-bis(4,5-dimethyl-1,3-dithiol-2-ylium)-anthracene bis(2,5,7-trinitro-4-bromo-9-cyanofluorenide) dioxane trisolvate
Batsanov, Andrei S.; Bryce, Martin R.; Lyubchik, Svetlana B.; Perepichka, Igor F.; Acta Crystallographica Section E 58 (2002) o1106–o1110; doi:10.1107/S1600536802016239

data_2201349
_publ_section_title
;
 An unexpected TTFAQ donor--fluorene acceptor reaction resulting in a
 novel salt:
 2,6-dihexyloxy-9,10-bis(4,5-dimethyl-1,3-dithiol-2-ylium)-anthracene
 bis(2,5,7-trinitro-4-bromo-9-cyanofluorenide) dioxane trisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1106
_journal_page_last               o1110
_journal_paper_doi               10.1107/S1600536802016239
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety
'C36 H44 O2 S4 2+ , 2C14 H4 Br N4 O6 1- , 3C4 H8 O2'
_chemical_formula_sum            'C76 H76 Br2 N8 O20 S4'
_chemical_formula_weight         1709.51
_chemical_name_systematic
; 2,6-dihexyloxy-9,10-bis(4,5-dimethyl-1,3-dithiolium)-anthracene
 bis-[2,4,7-trinitro-5-bromo-9-cyanofluorenide], 1,4-dioxane
 trisolvate
;
_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                77.92(2)
_cell_angle_beta                 78.49(2)
_cell_angle_gamma                60.26(2)
_cell_formula_units_Z            2
_cell_length_a                   14.136(4)
_cell_length_b                   14.244(4)
_cell_length_c                   22.383(8)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      12.0
_cell_volume                     3802(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       '\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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42220
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         19938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0951P)^2^+6.2761P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                15653
_reflns_number_total             19938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6206.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2201349
_cod_database_fobs_code          2201349