#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512707.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_4512707
loop_
_publ_author_name
'Yoshida, Yukihiro'
'Kumagai, Yoshihide'
'Mizuno, Motohiro'
'Saito, Gunzi'
_publ_section_title
;
 Structure--Property Relationship of Supramolecular Rotators of Coronene
 in Charge-Transfer Solids
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1389
_journal_paper_doi               10.1021/cg5017774
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '(C24 H12), (C12 F4 N4)'
_chemical_formula_sum            'C36 H12 F4 N4'
_chemical_formula_weight         576.51
_chemical_name_common            coronene-F4TCNQ
_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                109.504(1)
_cell_angle_beta                 104.794(1)
_cell_angle_gamma                90.131(1)
_cell_formula_units_Z            1
_cell_length_a                   7.0039(6)
_cell_length_b                   8.6312(8)
_cell_length_c                   11.3183(10)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.52
_cell_volume                     620.69(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0309
_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/[σ²(Fo²)+(0.0544P)²+0.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                1863
_reflns_number_total             2193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5017774_si_002.cif
_cod_data_source_block           coronene-F4TCNQ-100K
_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/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512705--4512708.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4512707
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
C1 C 0.42817(17) 1.04237(16) 0.67405(12) 0.0217(3) Uani 1 1 d .
H1 H 0.3899 1.0182 0.5844 0.026 Uiso 1 1 calc R
C2 C 0.38519(17) 0.92096(15) 0.72558(11) 0.0186(3) Uani 1 1 d .
C3 C 0.28611(18) 0.76246(16) 0.64556(12) 0.0224(3) Uani 1 1 d .
H3 H 0.2495 0.7349 0.5555 0.027 Uiso 1 1 calc R
C4 C 0.24377(17) 0.65017(15) 0.69827(12) 0.0221(3) Uani 1 1 d .
H4 H 0.1784 0.5476 0.6435 0.027 Uiso 1 1 calc R
C5 C 0.29749(17) 0.68674(14) 0.83501(12) 0.0186(3) Uani 1 1 d .
C6 C 0.25303(17) 0.57263(15) 0.89277(12) 0.0217(3) Uani 1 1 d .
H6 H 0.1846 0.4705 0.8397 0.026 Uiso 1 1 calc R
C7 C 0.30880(17) 0.61018(15) 1.02445(12) 0.0218(3) Uani 1 1 d .
H7 H 0.2780 0.5330 1.0593 0.026 Uiso 1 1 calc R
C8 C 0.41306(17) 0.76478(15) 1.10955(12) 0.0185(3) Uani 1 1 d .
C9 C 0.47580(17) 0.80650(15) 1.24686(12) 0.0213(3) Uani 1 1 d .
H9 H 0.4511 0.7295 1.2836 0.026 Uiso 1 1 calc R
C10 C 0.44240(16) 0.96065(14) 0.86227(11) 0.0167(3) Uani 1 1 d .
C11 C 0.39861(16) 0.84242(14) 0.91731(12) 0.0161(3) Uani 1 1 d .
C12 C 0.45643(16) 0.88214(14) 1.05483(11) 0.0163(3) Uani 1 1 d .
C13 C 0.05042(16) 1.02430(14) 0.13885(11) 0.0165(3) Uani 1 1 d .
C14 C -0.05273(16) 0.87492(14) 0.03876(12) 0.0165(3) Uani 1 1 d .
C15 C -0.09894(17) 0.85155(14) -0.08922(11) 0.0165(3) Uani 1 1 d .
C16 C 0.09944(17) 1.04596(14) 0.26979(11) 0.0185(3) Uani 1 1 d .
C17 C 0.05473(17) 0.92030(16) 0.31880(11) 0.0214(3) Uani 1 1 d .
C18 C 0.20582(18) 1.19233(16) 0.37177(12) 0.0215(3) Uani 1 1 d .
N1 N 0.02527(16) 0.82531(14) 0.36414(10) 0.0290(3) Uani 1 1 d .
N2 N 0.29343(17) 1.30208(14) 0.45934(10) 0.0306(3) Uani 1 1 d .
F1 F -0.10630(10) 0.75331(8) 0.07535(7) 0.02088(19) Uani 1 1 d .
F2 F -0.19512(10) 0.70812(8) -0.17387(6) 0.02088(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C9 C1 C2 121.57(11) 2_677 .
C9 C1 H1 119.2 2_677 .
C2 C1 H1 119.2 . .
C10 C2 C3 118.82(11) . .
C10 C2 C1 118.41(11) . .
C3 C2 C1 122.76(11) . .
C4 C3 C2 121.25(11) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 121.30(12) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C11 C5 C4 118.89(11) . .
C11 C5 C6 118.61(11) . .
C4 C5 C6 122.50(11) . .
C7 C6 C5 121.27(11) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 121.40(11) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C9 C8 C12 118.70(11) . .
C9 C8 C7 122.71(11) . .
C12 C8 C7 118.58(11) . .
C1 C9 C8 121.16(11) 2_677 .
C1 C9 H9 119.4 2_677 .
C8 C9 H9 119.4 . .
C2 C10 C12 120.23(11) . 2_677
C2 C10 C11 119.82(11) . .
C12 C10 C11 119.94(11) 2_677 .
C5 C11 C12 120.23(11) . .
C5 C11 C10 119.90(11) . .
C12 C11 C10 119.87(12) . .
C8 C12 C11 119.90(12) . .
C8 C12 C10 119.91(11) . 2_677
C11 C12 C10 120.19(11) . 2_677
C16 C13 C14 123.14(11) . .
C16 C13 C15 123.27(11) . 2_575
C14 C13 C15 113.59(11) . 2_575
F1 C14 C15 118.33(11) . .
F1 C14 C13 118.00(10) . .
C15 C14 C13 123.67(11) . .
F2 C15 C14 118.75(10) . .
F2 C15 C13 118.51(10) . 2_575
C14 C15 C13 122.74(11) . 2_575
C13 C16 C18 124.42(11) . .
C13 C16 C17 123.11(11) . .
C18 C16 C17 112.44(10) . .
N1 C17 C16 176.39(13) . .
N2 C18 C16 174.73(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.3653(18) 2_677
C1 C2 1.4231(16) .
C1 H1 0.9300 .
C2 C10 1.4143(17) .
C2 C3 1.4215(18) .
C3 C4 1.3633(18) .
C3 H3 0.9300 .
C4 C5 1.4185(17) .
C4 H4 0.9300 .
C5 C11 1.4134(18) .
C5 C6 1.4237(17) .
C6 C7 1.3633(18) .
C6 H6 0.9300 .
C7 C8 1.4212(17) .
C7 H7 0.9300 .
C8 C9 1.4195(17) .
C8 C12 1.4197(16) .
C9 C1 1.3653(18) 2_677
C9 H9 0.9300 .
C10 C12 1.4246(18) 2_677
C10 C11 1.4297(17) .
C11 C12 1.4232(18) .
C12 C10 1.4246(18) 2_677
C13 C16 1.3798(16) .
C13 C14 1.4388(17) .
C13 C15 1.4412(16) 2_575
C14 F1 1.3349(13) .
C14 C15 1.3449(17) .
C15 F2 1.3338(14) .
C15 C13 1.4412(16) 2_575
C16 C18 1.4375(17) .
C16 C17 1.4391(16) .
C17 N1 1.1456(16) .
C18 N2 1.1471(17) .
