#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215820.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_7215820
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            'C48 H30 F4 N6'
_chemical_formula_weight         766.78
_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                105.302(10)
_cell_angle_beta                 98.243(10)
_cell_angle_gamma                102.661(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2739(9)
_cell_length_b                   8.9106(11)
_cell_length_c                   14.8749(18)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      70.5942
_cell_measurement_theta_min      3.1505
_cell_volume                     886.3(2)
_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      130.4(9)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5084
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.934
_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            Black
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.1511
_exptl_crystal_size_mid          0.0380
_exptl_crystal_size_min          0.0124
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0636
_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/[σ²(Fo²)+(0.1000P)²+0.1276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                1867
_reflns_number_total             3167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00289j2.cif
_cod_data_source_block           2F4TCNQ
_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        886.34(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215820
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
F2 F 0.0593(3) 0.4742(3) 0.67845(14) 0.0430(6) Uani 1 1 d .
F1 F -0.2049(3) 0.6095(3) 0.62866(15) 0.0452(6) Uani 1 1 d .
C23 C -0.1043(5) 0.5589(5) 0.5623(3) 0.0365(8) Uani 1 1 d .
C20 C -0.3576(5) 0.6510(4) 0.3497(3) 0.0379(9) Uani 1 1 d .
C22 C -0.1474(5) 0.5765(4) 0.4722(2) 0.0357(8) Uani 1 1 d .
N3 N -0.4140(5) 0.6582(4) 0.2748(2) 0.0474(8) Uani 1 1 d .
N2 N -0.5058(5) 0.7724(4) 0.5515(2) 0.0475(9) Uani 1 1 d .
C19 C -0.4095(5) 0.7151(5) 0.5058(3) 0.0388(9) Uani 1 1 d .
C24 C 0.0334(5) 0.4856(5) 0.5881(3) 0.0381(9) Uani 1 1 d .
C21 C -0.2961(5) 0.6510(4) 0.4438(3) 0.0354(8) Uani 1 1 d .
N1 N 0.1542(4) 0.8727(4) 0.2863(2) 0.0377(7) Uani 1 1 d .
C16 C 0.0316(5) 0.9757(4) 0.4549(2) 0.0350(8) Uani 1 1 d .
C13 C 0.2227(5) 0.8177(4) 0.1962(3) 0.0377(9) Uani 1 1 d .
H13 H 0.2801 0.7274 0.2016 0.045 Uiso 1 1 calc R
C1 C 0.0528(6) 0.7470(5) 0.1104(3) 0.0390(9) Uani 1 1 d .
C5 C -0.1122(6) 0.7352(5) -0.0446(3) 0.0465(10) Uani 1 1 d .
H5 H -0.1199 0.7778 -0.0968 0.056 Uiso 1 1 calc R
C17 C 0.1844(5) 0.9019(5) 0.4498(3) 0.0393(9) Uani 1 1 d .
H17 H 0.2479 0.8858 0.5055 0.047 Uiso 1 1 calc R
C15 C -0.0528(5) 0.9975(4) 0.3708(3) 0.0378(9) Uani 1 1 d .
H15 H -0.1539 1.0492 0.3709 0.045 Uiso 1 1 calc R
C18 C 0.2419(5) 0.8535(5) 0.3665(3) 0.0385(9) Uani 1 1 d .
H18 H 0.3461 0.8053 0.3651 0.046 Uiso 1 1 calc R
C3 C -0.2418(6) 0.5420(5) 0.0297(3) 0.0475(10) Uani 1 1 d .
H3 H -0.3396 0.4509 0.0286 0.057 Uiso 1 1 calc R
C7 C 0.3834(6) 0.9502(5) 0.1867(3) 0.0406(9) Uani 1 1 d .
C12 C 0.5186(6) 0.9030(5) 0.1354(3) 0.0448(10) Uani 1 1 d .
H12 H 0.5123 0.7916 0.1112 0.054 Uiso 1 1 calc R
C14 C 0.0084(5) 0.9450(5) 0.2878(3) 0.0398(9) Uani 1 1 d .
H14 H -0.0520 0.9594 0.2309 0.048 Uiso 1 1 calc R
C8 C 0.3964(6) 1.1132(5) 0.2222(3) 0.0464(10) Uani 1 1 d .
H8 H 0.3059 1.1469 0.2575 0.056 Uiso 1 1 calc R
C10 C 0.6725(6) 1.1792(5) 0.1549(3) 0.0508(11) Uani 1 1 d .
H10 H 0.7708 1.2574 0.1436 0.061 Uiso 1 1 calc R
C6 C 0.0402(6) 0.8084(5) 0.0338(3) 0.0449(10) Uani 1 1 d .
H6 H 0.1362 0.9008 0.0351 0.054 Uiso 1 1 calc R
C2 C -0.0908(6) 0.6135(5) 0.1080(3) 0.0441(10) Uani 1 1 d .
H2 H -0.0851 0.5713 0.1604 0.053 Uiso 1 1 calc R
C11 C 0.6612(6) 1.0176(6) 0.1199(3) 0.0506(11) Uani 1 1 d .
H11 H 0.7524 0.9848 0.0847 0.061 Uiso 1 1 calc R
C9 C 0.5413(6) 1.2279(5) 0.2064(3) 0.0507(11) Uani 1 1 d .
H9 H 0.5498 1.3396 0.2310 0.061 Uiso 1 1 calc R
C4 C -0.2523(6) 0.6013(5) -0.0472(3) 0.0460(10) Uani 1 1 d .
H4 H -0.3553 0.5502 -0.1014 0.055 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
F1 C23 C24 116.5(3) . .
F1 C23 C22 120.2(3) . .
C24 C23 C22 123.3(3) . .
N3 C20 C21 175.7(4) . .
C23 C22 C24 112.7(3) . 2_566
C23 C22 C21 123.5(3) . .
C24 C22 C21 123.8(3) 2_566 .
N2 C19 C21 175.1(4) . .
F2 C24 C23 117.3(3) . .
F2 C24 C22 118.7(3) . 2_566
C23 C24 C22 124.0(3) . 2_566
C20 C21 C19 112.5(3) . .
C20 C21 C22 123.8(3) . .
C19 C21 C22 123.3(3) . .
C18 N1 C14 120.1(3) . .
C18 N1 C13 119.2(3) . .
C14 N1 C13 120.6(3) . .
C15 C16 C17 116.3(3) . .
C15 C16 C16 123.4(4) . 2_576
C17 C16 C16 120.3(4) . 2_576
N1 C13 C7 111.3(3) . .
N1 C13 C1 110.6(3) . .
C7 C13 C1 114.5(3) . .
C2 C1 C6 119.0(4) . .
C2 C1 C13 118.6(3) . .
C6 C1 C13 122.4(3) . .
C4 C5 C6 120.4(4) . .
C18 C17 C16 121.0(4) . .
C14 C15 C16 120.8(3) . .
N1 C18 C17 121.1(4) . .
C2 C3 C4 120.8(4) . .
C8 C7 C12 119.0(4) . .
C8 C7 C13 123.4(4) . .
C12 C7 C13 117.6(4) . .
C11 C12 C7 120.1(4) . .
N1 C14 C15 120.6(3) . .
C7 C8 C9 120.4(4) . .
C11 C10 C9 120.1(4) . .
C5 C6 C1 120.2(4) . .
C3 C2 C1 120.2(4) . .
C10 C11 C12 120.5(4) . .
C10 C9 C8 119.9(4) . .
C5 C4 C3 119.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F2 C24 1.364(4) .
F1 C23 1.353(4) .
C23 C24 1.374(5) .
C23 C22 1.390(5) .
C20 N3 1.154(5) .
C20 C21 1.407(5) .
C22 C24 1.396(5) 2_566
C22 C21 1.456(5) .
N2 C19 1.150(5) .
C19 C21 1.415(5) .
C24 C22 1.396(5) 2_566
N1 C18 1.341(5) .
N1 C14 1.356(5) .
N1 C13 1.495(4) .
C16 C15 1.392(5) .
C16 C17 1.412(5) .
C16 C16 1.469(7) 2_576
C13 C7 1.520(5) .
C13 C1 1.528(5) .
C1 C2 1.389(5) .
C1 C6 1.388(5) .
C5 C4 1.376(5) .
C5 C6 1.387(5) .
C17 C18 1.356(5) .
C15 C14 1.374(5) .
C3 C2 1.380(5) .
C3 C4 1.379(6) .
C7 C8 1.384(5) .
C7 C12 1.398(5) .
C12 C11 1.379(5) .
C8 C9 1.392(6) .
C10 C11 1.375(6) .
C10 C9 1.378(6) .
