#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215826.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_7215826
loop_
_publ_author_name
'Sutton, Ashley L.'
'Abrahams, Brendan F.'
'D'Alessandro, Deanna M.'
'Elliott, Robert W.'
'Hudson, Timothy A.'
'Robson, Richard'
'Usov, Pavel M.'
_publ_section_title
;
 Structural and optical investigations of charge transfer complexes
 involving the F4TCNQ dianion
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00289j
_journal_year                    2014
_chemical_formula_sum            'C38 H22 F4 N6'
_chemical_formula_weight         638.62
_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                104.240(10)
_cell_angle_beta                 98.724(9)
_cell_angle_gamma                104.128(9)
_cell_formula_units_Z            1
_cell_length_a                   5.4139(5)
_cell_length_b                   10.4083(11)
_cell_length_c                   13.9398(17)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.6088
_cell_measurement_theta_min      3.3532
_cell_volume                     719.36(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4560
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.2621
_exptl_crystal_size_mid          0.2049
_exptl_crystal_size_min          0.0198
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2359
_reflns_number_total             2720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00289j2.cif
_cod_data_source_block           8F4TCNQ
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        719.36(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C19 C 0.1061(3) 1.13445(15) 0.50013(11) 0.0243(3) Uani 1 1 d .
H19 H 0.1786 1.2274 0.5003 0.029 Uiso 1 1 calc R
C18 C 0.0498(3) 0.89161(15) 0.43216(11) 0.0244(3) Uani 1 1 d .
H18 H 0.0823 0.8171 0.3860 0.029 Uiso 1 1 calc R
F2 F 0.35232(16) 0.59242(9) 0.34148(6) 0.0267(2) Uani 1 1 d .
F1 F 0.17369(15) 0.65917(8) 0.50544(6) 0.0258(2) Uani 1 1 d .
N2 N 0.8316(3) 0.20237(15) 0.26478(11) 0.0384(4) Uani 1 1 d .
N1 N 0.7808(3) 0.59147(14) 0.20824(10) 0.0313(3) Uani 1 1 d .
C6 C 0.7783(3) 0.30516(15) 0.29027(11) 0.0264(3) Uani 1 1 d .
C2 C 0.4308(3) 0.54434(14) 0.41910(10) 0.0211(3) Uani 1 1 d .
C3 C 0.5997(2) 0.46196(13) 0.40848(10) 0.0200(3) Uani 1 1 d .
C1 C 0.3382(2) 0.58008(13) 0.50557(10) 0.0207(3) Uani 1 1 d .
C5 C 0.7456(3) 0.51697(14) 0.25788(10) 0.0231(3) Uani 1 1 d .
C4 C 0.7049(3) 0.42691(14) 0.31819(11) 0.0222(3) Uani 1 1 d .
N3 N 0.2763(2) 0.95747(12) 0.26467(9) 0.0230(3) Uani 1 1 d .
C9 C 0.1599(3) 0.75838(14) 0.07843(11) 0.0251(3) Uani 1 1 d .
C15 C 0.0855(3) 0.95552(14) 0.19229(11) 0.0227(3) Uani 1 1 d .
H15 H -0.0074 1.0221 0.2054 0.027 Uiso 1 1 calc R
C17 C 0.1581(3) 1.02775(15) 0.43244(10) 0.0225(3) Uani 1 1 d .
C14 C 0.0182(3) 0.85694(14) 0.09660(11) 0.0231(3) Uani 1 1 d .
C16 C 0.3397(3) 1.06518(16) 0.36408(11) 0.0276(3) Uani 1 1 d .
H16A H 0.3288 1.1539 0.3524 0.033 Uiso 1 1 calc R
H16B H 0.5218 1.0791 0.3991 0.033 Uiso 1 1 calc R
C8 C 0.3587(3) 0.76401(16) 0.15851(12) 0.0285(3) Uani 1 1 d .
H8 H 0.4547 0.6984 0.1488 0.034 Uiso 1 1 calc R
C10 C 0.0930(3) 0.65933(16) -0.01889(13) 0.0334(4) Uani 1 1 d .
H10 H 0.1861 0.5930 -0.0332 0.040 Uiso 1 1 calc R
C12 C -0.2456(3) 0.75718(18) -0.07342(12) 0.0373(4) Uani 1 1 d .
H12 H -0.3832 0.7549 -0.1256 0.045 Uiso 1 1 calc R
C7 C 0.4146(3) 0.86263(16) 0.24970(12) 0.0277(3) Uani 1 1 d .
H7 H 0.5498 0.8659 0.3032 0.033 Uiso 1 1 calc R
C13 C -0.1851(3) 0.85545(17) 0.01928(12) 0.0307(3) Uani 1 1 d .
H13 H -0.2789 0.9218 0.0314 0.037 Uiso 1 1 calc R
C11 C -0.1049(3) 0.65967(18) -0.09169(12) 0.0389(4) Uani 1 1 d .
H11 H -0.1493 0.5925 -0.1564 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C17 C19 C18 121.38(14) . 2_576
C19 C18 C17 119.61(13) 2_576 .
N2 C6 C4 177.80(17) . .
F2 C2 C1 117.44(12) . .
F2 C2 C3 119.35(12) . .
C1 C2 C3 123.20(13) . .
C1 C3 C2 112.65(12) 2_666 .
C1 C3 C4 123.77(12) 2_666 .
C2 C3 C4 123.56(12) . .
F1 C1 C2 117.19(12) . .
F1 C1 C3 118.66(12) . 2_666
C2 C1 C3 124.14(12) . 2_666
N1 C5 C4 179.59(15) . .
C6 C4 C5 117.31(12) . .
C6 C4 C3 121.57(13) . .
C5 C4 C3 121.08(12) . .
C15 N3 C7 121.63(12) . .
C15 N3 C16 118.51(12) . .
C7 N3 C16 119.86(12) . .
C8 C9 C10 123.52(14) . .
C8 C9 C14 117.97(13) . .
C10 C9 C14 118.51(14) . .
N3 C15 C14 121.09(13) . .
C19 C17 C18 119.01(13) . .
C19 C17 C16 118.19(13) . .
C18 C17 C16 122.76(13) . .
C15 C14 C13 120.97(13) . .
C15 C14 C9 118.58(13) . .
C13 C14 C9 120.45(14) . .
N3 C16 C17 112.87(12) . .
C7 C8 C9 120.50(13) . .
C11 C10 C9 119.78(15) . .
C13 C12 C11 120.36(15) . .
C8 C7 N3 120.22(13) . .
C12 C13 C14 119.28(15) . .
C10 C11 C12 121.62(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19 C17 1.386(2) .
C19 C18 1.390(2) 2_576
C18 C19 1.390(2) 2_576
C18 C17 1.394(2) .
F2 C2 1.3537(16) .
F1 C1 1.3526(15) .
N2 C6 1.162(2) .
N1 C5 1.1611(19) .
C6 C4 1.4019(19) .
C2 C1 1.377(2) .
C2 C3 1.3978(18) .
C3 C1 1.396(2) 2_666
C3 C4 1.4610(19) .
C1 C3 1.396(2) 2_666
C5 C4 1.406(2) .
N3 C15 1.3225(19) .
N3 C7 1.3730(18) .
N3 C16 1.4828(18) .
C9 C8 1.407(2) .
C9 C10 1.419(2) .
C9 C14 1.4217(19) .
C15 C14 1.401(2) .
C17 C16 1.518(2) .
C14 C13 1.413(2) .
C8 C7 1.360(2) .
C10 C11 1.361(3) .
C12 C13 1.372(2) .
C12 C11 1.409(2) .
