#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512706.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_4512706
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), (C14 H8 N4)'
_chemical_formula_sum            'C38 H20 N4'
_chemical_formula_weight         532.60
_chemical_name_common            coronene-Me2TCNQ
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.752(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1218(5)
_cell_length_b                   9.5682(7)
_cell_length_c                   18.7393(13)
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.39
_cell_volume                     1275.48(16)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_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)+(0.0553P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                1999
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5017774_si_004.cif
_cod_data_source_block           coronene-Me2TCNQ-100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/n  '
_cod_database_code               4512706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.1759(2) 0.81389(16) 0.10095(8) 0.0216(4) Uani 1 1 d .
H1 H 0.2157 0.8718 0.1386 0.026 Uiso 1 1 calc R
C2 C 0.1264(2) 0.67412(16) 0.11519(8) 0.0196(3) Uani 1 1 d .
C3 C 0.1357(2) 0.61796(17) 0.18502(8) 0.0211(4) Uani 1 1 d .
H3 H 0.1769 0.6743 0.2230 0.025 Uiso 1 1 calc R
C4 C 0.0852(2) 0.48211(17) 0.19809(8) 0.0213(4) Uani 1 1 d .
H4 H 0.0922 0.4483 0.2447 0.026 Uiso 1 1 calc R
C5 C 0.0225(2) 0.39254(16) 0.14137(8) 0.0195(3) Uani 1 1 d .
C6 C -0.0308(2) 0.25228(16) 0.15294(8) 0.0208(3) Uani 1 1 d .
H6 H -0.0249 0.2166 0.1992 0.025 Uiso 1 1 calc R
C7 C -0.0912(2) 0.16763(16) 0.09714(8) 0.0216(4) Uani 1 1 d .
H7 H -0.1243 0.0755 0.1062 0.026 Uiso 1 1 calc R
C8 C -0.1037(2) 0.21863(16) 0.02626(8) 0.0197(3) Uani 1 1 d .
C9 C -0.1662(2) 0.13412(16) -0.03248(9) 0.0220(4) Uani 1 1 d .
H9 H -0.2013 0.0420 -0.0245 0.026 Uiso 1 1 calc R
C10 C 0.06393(19) 0.58693(16) 0.05763(8) 0.0175(3) Uani 1 1 d .
C11 C 0.01214(19) 0.44625(16) 0.07089(8) 0.0178(3) Uani 1 1 d .
C12 C -0.05161(19) 0.35892(15) 0.01310(8) 0.0177(3) Uani 1 1 d .
C13 C 0.48996(19) 0.56707(16) 0.93208(8) 0.0180(3) Uani 1 1 d .
C14 C 0.43810(19) 0.42009(16) 0.93773(8) 0.0178(3) Uani 1 1 d .
C15 C 0.44874(19) 0.36112(16) 1.00290(8) 0.0187(3) Uani 1 1 d .
H15 H 0.4143 0.2677 1.0065 0.022 Uiso 1 1 calc R
C16 C 0.4836(2) 0.64138(16) 0.86901(8) 0.0195(3) Uani 1 1 d .
C17 C 0.4283(2) 0.59045(16) 0.79878(8) 0.0212(4) Uani 1 1 d .
C18 C 0.5336(2) 0.78683(18) 0.86854(8) 0.0229(4) Uani 1 1 d .
C19 C 0.3729(2) 0.33114(17) 0.87487(8) 0.0244(4) Uani 1 1 d .
H19A H 0.4697 0.3274 0.8410 0.037 Uiso 1 1 calc R
H19B H 0.2612 0.3710 0.8526 0.037 Uiso 1 1 calc R
H19C H 0.3464 0.2383 0.8910 0.037 Uiso 1 1 calc R
N1 N 0.3873(2) 0.56002(15) 0.74102(7) 0.0287(3) Uani 1 1 d .
N2 N 0.5726(2) 0.90293(15) 0.86754(7) 0.0311(4) 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'
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 121.16(14) 3_565 .
C9 C1 H1 119.4 3_565 .
C2 C1 H1 119.4 . .
C1 C2 C3 122.28(14) . .
C1 C2 C10 119.05(14) . .
C3 C2 C10 118.66(14) . .
C4 C3 C2 121.59(14) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 120.86(14) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C11 119.02(14) . .
C6 C5 C4 122.33(14) . .
C11 C5 C4 118.65(14) . .
C7 C6 C5 121.25(14) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.95(14) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C7 C8 C12 119.02(14) . .
C7 C8 C9 122.34(14) . .
C12 C8 C9 118.65(14) . .
C1 C9 C8 121.14(14) 3_565 .
C1 C9 H9 119.4 3_565 .
C8 C9 H9 119.4 . .
C2 C10 C11 119.92(14) . .
C2 C10 C12 119.85(14) . 3_565
C11 C10 C12 120.23(13) . 3_565
C5 C11 C10 120.31(14) . .
C5 C11 C12 119.78(14) . .
C10 C11 C12 119.91(14) . .
C8 C12 C10 120.15(14) . 3_565
C8 C12 C11 119.98(14) . .
C10 C12 C11 119.87(14) 3_565 .
C16 C13 C15 118.24(14) . 3_667
C16 C13 C14 124.15(14) . .
C15 C13 C14 117.61(13) 3_667 .
C15 C14 C13 117.85(14) . .
C15 C14 C19 118.33(14) . .
C13 C14 C19 123.82(14) . .
C14 C15 C13 124.54(14) . 3_667
C14 C15 H15 117.7 . .
C13 C15 H15 117.7 3_667 .
C13 C16 C18 120.46(14) . .
C13 C16 C17 127.25(14) . .
C18 C16 C17 112.28(13) . .
N1 C17 C16 174.72(17) . .
N2 C18 C16 179.36(17) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.375(2) 3_565
C1 C2 1.412(2) .
C1 H1 0.9300 .
C2 C3 1.413(2) .
C2 C10 1.418(2) .
C3 C4 1.374(2) .
C3 H3 0.9300 .
C4 C5 1.421(2) .
C4 H4 0.9300 .
C5 C6 1.414(2) .
C5 C11 1.416(2) .
C6 C7 1.375(2) .
C6 H6 0.9300 .
C7 C8 1.414(2) .
C7 H7 0.9300 .
C8 C12 1.417(2) .
C8 C9 1.420(2) .
C9 C1 1.375(2) 3_565
C9 H9 0.9300 .
C10 C11 1.421(2) .
C10 C12 1.422(2) 3_565
C11 C12 1.425(2) .
C12 C10 1.422(2) 3_565
C13 C16 1.378(2) .
C13 C15 1.448(2) 3_667
C13 C14 1.459(2) .
C14 C15 1.344(2) .
C14 C19 1.508(2) .
C15 C13 1.448(2) 3_667
C15 H15 0.9300 .
C16 C18 1.437(2) .
C16 C17 1.440(2) .
C17 N1 1.145(2) .
C18 N2 1.145(2) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
