1,3,8,10-Tetrakis-(4-fluoro-phenyl)-1,3,8,10-tetrahydro-4,5,6,7-tetrathia- 1,3,8,10-tetraaza-dicyclopenta[a,c]cyclooctene-2,9-dithione
Hursthouse, Michael B.; Huth, Susanne. L.; Crystal Structure Report Archive  (2004) 30–; doi:

data_1519602
_publ_section_title
;
 1,3,8,10-Tetrakis-(4-fluoro-phenyl)-1,3,8,10-tetrahydro-4,5,6,7-tetrathia-
 1,3,8,10-tetraaza-dicyclopenta[a,c]cyclooctene-2,9-dithione
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              30
_journal_year                    2004
_chemical_formula_sum            'C31 H17 Cl3 F4 N4 S6'
_chemical_formula_weight         820.20
_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
_cell_angle_alpha                110.438(4)
_cell_angle_beta                 98.073(4)
_cell_angle_gamma                115.161(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3216(3)
_cell_length_b                   13.2873(6)
_cell_length_c                   13.9320(9)
_cell_measurement_reflns_used    43156
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1671.26(18)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33949
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.8958
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7667
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.674
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.503
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+6.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6356
_reflns_number_total             7667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-30.cif
_cod_data_source_block           04alb001
_cod_depositor_comments
;
Citation :
Hursthouse, Michael B. and Huth, Susanne. L. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/30)

More at:
http://ecrystals.chem.soton.ac.uk/30/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1671.26(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519602