#------------------------------------------------------------------------------
#$Date: 2021-01-04 04:31:11 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000471.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_8000471
loop_
_publ_author_name
'Ma, Suqian'
'Liu, Yingjie'
'Zhang, Jibo'
'Xu, Bin'
'Tian, Wenjing'
_publ_section_title
;
 Polymorphism-Dependent Enhanced Emission in Molecular Aggregates:
 J-Aggregate versus X-Aggregate.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              10504
_journal_page_last               10510
_journal_paper_doi               10.1021/acs.jpclett.0c02917
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C42 H28 F4'
_chemical_formula_weight         608.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                63.93(3)
_cell_angle_beta                 85.60(3)
_cell_angle_gamma                73.85(3)
_cell_formula_units_Z            2
_cell_length_a                   11.952(2)
_cell_length_b                   12.348(3)
_cell_length_c                   13.306(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1692.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.904
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.65252
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0562
_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)+(0.0996P)²+0.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                6230
_reflns_number_total             7024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02917_si_001.cif
_cod_data_source_block           bdfva
_cod_original_cell_volume        1691.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000471
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
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.69237(8) 0.28270(11) 0.26698(9) 0.0435(3) Uani 1 1 d . . .
F2 F -0.18799(8) 0.47657(10) 0.22295(11) 0.0478(3) Uani 1 1 d . . .
C1 C 0.27008(11) 0.21875(12) 0.11861(11) 0.0232(3) Uani 1 1 d . . .
C2 C 0.40134(12) 0.35904(13) 0.11698(12) 0.0252(3) Uani 1 1 d . . .
H2 H 0.3458 0.4289 0.0677 0.030 Uiso 1 1 calc R . .
C3 C 0.47326(12) 0.12942(13) 0.23243(12) 0.0261(3) Uani 1 1 d . . .
H3 H 0.4638 0.0494 0.2582 0.031 Uiso 1 1 calc R . .
C4 C 0.38393(11) 0.23627(13) 0.15524(11) 0.0232(3) Uani 1 1 d . . .
C5 C 0.50511(13) 0.37562(14) 0.15439(12) 0.0287(3) Uani 1 1 d . . .
H5 H 0.5153 0.4552 0.1292 0.034 Uiso 1 1 calc R . .
C6 C 0.43574(12) -0.06764(13) 0.09508(12) 0.0253(3) Uani 1 1 d . . .
C7 C 0.54312(12) -0.13685(13) 0.05806(12) 0.0252(3) Uani 1 1 d . . .
C8 C 0.14831(11) 0.29095(12) 0.14200(11) 0.0234(3) Uani 1 1 d . . .
C9 C 0.57738(12) 0.14437(14) 0.27065(12) 0.0294(3) Uani 1 1 d . . .
H9 H 0.6334 0.0752 0.3199 0.035 Uiso 1 1 calc R . .
C10 C 0.03782(13) 0.31389(14) 0.08341(13) 0.0291(3) Uani 1 1 d . . .
H10 H 0.0406 0.2885 0.0268 0.035 Uiso 1 1 calc R . .
C11 C 0.39348(12) 0.06778(13) 0.03682(12) 0.0250(3) Uani 1 1 d . . .
C12 C 0.14112(12) 0.33484(13) 0.22702(12) 0.0263(3) Uani 1 1 d . . .
H12 H 0.2090 0.3236 0.2645 0.032 Uiso 1 1 calc R . .
C13 C 0.02821(13) 0.39689(14) 0.25497(13) 0.0307(3) Uani 1 1 d . . .
H13 H 0.0244 0.4244 0.3103 0.037 Uiso 1 1 calc R . .
C14 C 0.27788(12) 0.13644(13) 0.07213(12) 0.0260(3) Uani 1 1 d . . .
H14 H 0.2092 0.1208 0.0611 0.031 Uiso 1 1 calc R . .
C15 C 0.52284(14) -0.33910(14) 0.21417(13) 0.0323(3) Uani 1 1 d . . .
H15 H 0.5490 -0.4259 0.2524 0.039 Uiso 1 1 calc R . .
C16 C 0.37599(13) -0.14019(14) 0.19432(13) 0.0298(3) Uani 1 1 d . . .
H16 H 0.3104 -0.0983 0.2182 0.036 Uiso 1 1 calc R . .
C17 C 0.59075(12) 0.26749(15) 0.23045(13) 0.0295(3) Uani 1 1 d . . .
C18 C 0.58348(13) -0.27426(13) 0.12124(12) 0.0286(3) Uani 1 1 d . . .
H18 H 0.6493 -0.3189 0.1000 0.034 Uiso 1 1 calc R . .
C19 C 0.41778(14) -0.27064(14) 0.25174(13) 0.0327(3) Uani 1 1 d . . .
H19 H 0.3799 -0.3149 0.3136 0.039 Uiso 1 1 calc R . .
C20 C -0.07753(13) 0.41527(14) 0.19613(15) 0.0338(3) Uani 1 1 d . . .
C21 C -0.07578(13) 0.37503(14) 0.11096(14) 0.0335(3) Uani 1 1 d . . .
H21 H -0.1443 0.3871 0.0740 0.040 Uiso 1 1 calc R . .
F4 F 0.46625(10) 0.40859(11) 0.40862(9) 0.0510(3) Uani 1 1 d . . .
F3 F -0.24890(11) 0.06277(12) 0.51908(10) 0.0557(3) Uani 1 1 d . . .
C22 C 0.12566(12) 0.16701(13) 0.69751(11) 0.0246(3) Uani 1 1 d . . .
C23 C 0.11664(11) -0.06998(13) 0.98167(11) 0.0239(3) Uani 1 1 d . . .
C24 C 0.02603(12) 0.13942(14) 0.65002(11) 0.0263(3) Uani 1 1 d . . .
C25 C 0.20754(12) 0.23915(13) 0.61381(11) 0.0252(3) Uani 1 1 d . . .
C26 C 0.04640(11) -0.13291(13) 1.07705(11) 0.0235(3) Uani 1 1 d . . .
C27 C 0.06986(11) 0.06161(13) 0.90535(11) 0.0234(3) Uani 1 1 d . . .
C28 C 0.23295(12) -0.14584(14) 0.96476(12) 0.0281(3) Uani 1 1 d . . .
H28 H 0.2768 -0.1069 0.9059 0.034 Uiso 1 1 calc R . .
C29 C 0.26241(12) 0.20115(13) 0.52940(12) 0.0272(3) Uani 1 1 d . . .
H29 H 0.2410 0.1399 0.5188 0.033 Uiso 1 1 calc R . .
C30 C 0.27646(13) -0.27387(15) 1.03594(13) 0.0316(3) Uani 1 1 d . . .
H30 H 0.3482 -0.3193 1.0240 0.038 Uiso 1 1 calc R . .
C31 C 0.20739(13) -0.33608(14) 1.13021(13) 0.0316(3) Uani 1 1 d . . .
H31 H 0.2364 -0.4209 1.1774 0.038 Uiso 1 1 calc R . .
C32 C 0.14634(12) 0.12690(13) 0.81091(12) 0.0254(3) Uani 1 1 d . . .
H32 H 0.2117 0.1402 0.8324 0.030 Uiso 1 1 calc R . .
C33 C 0.09644(13) -0.26779(14) 1.14996(12) 0.0274(3) Uani 1 1 d . . .
H33 H 0.0551 -0.3093 1.2099 0.033 Uiso 1 1 calc R . .
C34 C -0.06160(14) 0.23954(15) 0.56516(13) 0.0337(3) Uani 1 1 d . . .
H34 H -0.0577 0.3217 0.5385 0.040 Uiso 1 1 calc R . .
C35 C 0.35070(13) 0.25713(15) 0.46057(12) 0.0321(3) Uani 1 1 d . . .
H35 H 0.3880 0.2295 0.4088 0.038 Uiso 1 1 calc R . .
C36 C 0.23673(14) 0.34059(15) 0.62257(13) 0.0327(3) Uani 1 1 d . . .
H36 H 0.2007 0.3682 0.6748 0.039 Uiso 1 1 calc R . .
C37 C 0.02034(15) 0.01255(15) 0.68754(13) 0.0339(3) Uani 1 1 d . . .
H37 H 0.0756 -0.0532 0.7407 0.041 Uiso 1 1 calc R . .
C38 C -0.07140(17) -0.01388(17) 0.64289(14) 0.0406(4) Uani 1 1 d . . .
H38 H -0.0741 -0.0961 0.6668 0.049 Uiso 1 1 calc R . .
C39 C -0.15506(15) 0.21520(17) 0.52068(15) 0.0392(4) Uani 1 1 d . . .
H39 H -0.2109 0.2802 0.4675 0.047 Uiso 1 1 calc R . .
C40 C 0.32131(16) 0.40088(16) 0.55158(14) 0.0373(4) Uani 1 1 d . . .
H40 H 0.3377 0.4678 0.5565 0.045 Uiso 1 1 calc R . .
C41 C 0.37845(14) 0.35468(16) 0.47432(13) 0.0342(3) Uani 1 1 d . . .
C42 C -0.15765(15) 0.08830(18) 0.56162(14) 0.0387(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'
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
_geom_angle_publ_flag
C14 C1 C8 120.74(12) . . ?
C14 C1 C4 120.55(11) . . ?
C8 C1 C4 118.62(11) . . ?
C4 C2 C5 121.15(13) . . ?
C4 C3 C9 122.00(13) . . ?
C2 C4 C3 117.53(13) . . ?
C2 C4 C1 121.20(12) . . ?
C3 C4 C1 121.23(12) . . ?
C17 C5 C2 119.30(13) . . ?
C11 C6 C16 120.55(12) . . ?
C11 C6 C7 120.32(12) . . ?
C16 C6 C7 119.10(12) . . ?
C11 C7 C18 121.36(12) 2_655 . ?
C11 C7 C6 120.47(12) 2_655 . ?
C18 C7 C6 118.15(12) . . ?
C12 C8 C10 117.21(12) . . ?
C12 C8 C1 119.34(12) . . ?
C10 C8 C1 123.42(12) . . ?
C17 C9 C3 118.41(13) . . ?
C21 C10 C8 122.63(13) . . ?
C6 C11 C7 119.20(12) . 2_655 ?
C6 C11 C14 119.29(12) . . ?
C7 C11 C14 121.43(12) 2_655 . ?
C8 C12 C13 120.77(13) . . ?
C20 C13 C12 119.73(13) . . ?
C1 C14 C11 124.95(12) . . ?
C18 C15 C19 121.25(13) . . ?
C19 C16 C6 120.63(13) . . ?
C9 C17 F1 118.71(13) . . ?
C9 C17 C5 121.62(13) . . ?
F1 C17 C5 119.68(14) . . ?
C15 C18 C7 120.61(13) . . ?
C16 C19 C15 120.25(13) . . ?
C21 C20 F2 118.18(14) . . ?
C21 C20 C13 122.02(13) . . ?
F2 C20 C13 119.80(14) . . ?
C20 C21 C10 117.62(13) . . ?
C32 C22 C25 118.42(12) . . ?
C32 C22 C24 122.79(12) . . ?
C25 C22 C24 118.77(11) . . ?
C27 C23 C26 119.55(11) . . ?
C27 C23 C28 121.26(12) . . ?
C26 C23 C28 119.16(12) . . ?
C37 C24 C34 117.81(14) . . ?
C37 C24 C22 120.36(13) . . ?
C34 C24 C22 121.81(13) . . ?
C36 C25 C29 117.81(13) . . ?
C36 C25 C22 121.18(12) . . ?
C29 C25 C22 120.90(12) . . ?
C33 C26 C27 122.10(12) . 2_557 ?
C33 C26 C23 117.31(12) . . ?
C27 C26 C23 120.58(12) 2_557 . ?
C23 C27 C26 119.87(12) . 2_557 ?
C23 C27 C32 118.83(11) . . ?
C26 C27 C32 121.20(12) 2_557 . ?
C30 C28 C23 121.40(13) . . ?
C25 C29 C35 121.26(13) . . ?
C28 C30 C31 119.53(12) . . ?
C33 C31 C30 121.14(13) . . ?
C22 C32 C27 125.59(13) . . ?
C31 C33 C26 121.46(13) . . ?
C39 C34 C24 122.35(14) . . ?
C41 C35 C29 118.65(13) . . ?
C25 C36 C40 121.60(13) . . ?
C24 C37 C38 120.64(15) . . ?
C42 C38 C37 119.46(15) . . ?
C42 C39 C34 117.59(15) . . ?
C41 C40 C36 118.37(14) . . ?
C35 C41 C40 122.13(14) . . ?
C35 C41 F4 119.03(13) . . ?
C40 C41 F4 118.84(15) . . ?
C39 C42 F3 118.32(16) . . ?
C39 C42 C38 122.11(15) . . ?
F3 C42 C38 119.56(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C17 1.4298(17) . ?
F2 C20 1.4328(16) . ?
C1 C14 1.3838(19) . ?
C1 C8 1.5693(18) . ?
C1 C4 1.5794(19) . ?
C2 C4 1.443(2) . ?
C2 C5 1.467(2) . ?
C3 C4 1.459(2) . ?
C3 C9 1.466(2) . ?
C5 C17 1.437(2) . ?
C6 C11 1.450(2) . ?
C6 C16 1.492(2) . ?
C6 C7 1.5111(18) . ?
C7 C11 1.470(2) 2_655 ?
C7 C18 1.474(2) . ?
C8 C12 1.4418(19) . ?
C8 C10 1.479(2) . ?
C9 C17 1.425(2) . ?
C10 C21 1.465(2) . ?
C11 C7 1.470(2) 2_655 ?
C11 C14 1.5646(18) . ?
C12 C13 1.4645(19) . ?
C13 C20 1.448(2) . ?
C15 C18 1.418(2) . ?
C15 C19 1.492(2) . ?
C16 C19 1.399(2) . ?
C20 C21 1.420(2) . ?
F4 C41 1.4300(17) . ?
F3 C42 1.4324(19) . ?
C22 C32 1.384(2) . ?
C22 C25 1.5611(19) . ?
C22 C24 1.570(2) . ?
C23 C27 1.454(2) . ?
C23 C26 1.5006(19) . ?
C23 C28 1.5079(18) . ?
C24 C37 1.440(2) . ?
C24 C34 1.461(2) . ?
C25 C36 1.443(2) . ?
C25 C29 1.4460(19) . ?
C26 C33 1.479(2) . ?
C26 C27 1.4872(18) 2_557 ?
C27 C26 1.4872(18) 2_557 ?
C27 C32 1.5517(19) . ?
C28 C30 1.403(2) . ?
C29 C35 1.460(2) . ?
C30 C31 1.480(2) . ?
C31 C33 1.435(2) . ?
C34 C39 1.460(2) . ?
C35 C41 1.421(2) . ?
C36 C40 1.457(2) . ?
C37 C38 1.460(2) . ?
C38 C42 1.439(3) . ?
C39 C42 1.424(3) . ?
C40 C41 1.428(2) . ?
