#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:33:01 +0100 (dom 17 de nov de 2019) $
#$Revision: 230904 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231483.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_7231483
loop_
_publ_author_name
'Yu, Binhong'
'Liu, Danyang'
'Wang, Yi'
'Zhang, Ting'
'Zhang, Yu-Mo'
'Li, Minjie'
'Zhang, Sean Xiao-An'
_publ_section_title
;
 Strong and insusceptible photo-emissions from an intramolecular weak
 hydrogen bond strengthened twisted fluorophore.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23851
_journal_page_last               23855
_journal_paper_doi               10.1039/c8cp04242j
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C17 H13)'
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.00(3)
_cell_angle_beta                 108.72(3)
_cell_angle_gamma                103.56(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1613(18)
_cell_length_b                   11.267(2)
_cell_length_c                   13.686(3)
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6900
_cell_measurement_theta_min      2.0610
_cell_volume                     1229.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12113
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.265
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3382
_reflns_number_total             5569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp04242j2.cif
_cod_data_source_block           ybh-1shelxl
_cod_depositor_comments
'Adding full bibliography for 7231483--7231487.cif.'
_cod_original_cell_volume        1229.6(5)
_cod_database_code               7231483
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.996
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 1.10819(18) -0.06682(13) 1.00007(11) 0.0415(3) Uani 1 1 d .
H1 H 1.180910 -0.112033 0.999211 0.050 Uiso 1 1 calc R
C2 C 1.05005(18) -0.02142(14) 0.91468(11) 0.0420(3) Uani 1 1 d .
H2 H 1.084869 -0.036171 0.857647 0.050 Uiso 1 1 calc R
C3 C 0.94002(18) 0.04616(13) 0.91245(11) 0.0390(3) Uani 1 1 d .
C4 C 0.88276(19) 0.10292(14) 0.82674(11) 0.0438(4) Uani 1 1 d .
H4 H 0.864243 0.180208 0.849420 0.053 Uiso 1 1 calc R
C5 C 0.85345(17) 0.05879(13) 0.72028(11) 0.0393(3) Uani 1 1 d .
C6 C 0.84439(18) -0.07375(13) 0.66383(11) 0.0409(3) Uani 1 1 d .
C7 C 0.9232(2) -0.09463(16) 0.59383(12) 0.0520(4) Uani 1 1 d .
H7 H 0.986421 -0.024277 0.584004 0.062 Uiso 1 1 calc R
C8 C 0.9096(3) -0.2179(2) 0.53835(15) 0.0707(6) Uani 1 1 d .
H8 H 0.963235 -0.229936 0.491510 0.085 Uiso 1 1 calc R
C9 C 0.8175(3) -0.32242(19) 0.55212(16) 0.0786(7) Uani 1 1 d .
H9 H 0.808151 -0.405536 0.514726 0.094 Uiso 1 1 calc R
C10 C 0.7386(3) -0.30383(17) 0.62165(16) 0.0723(6) Uani 1 1 d .
H10 H 0.676714 -0.374726 0.631635 0.087 Uiso 1 1 calc R
C11 C 0.7506(2) -0.18107(15) 0.67659(13) 0.0535(4) Uani 1 1 d .
H11 H 0.695568 -0.169862 0.722598 0.064 Uiso 1 1 calc R
C12 C 0.81838(18) 0.14268(14) 0.65212(11) 0.0399(3) Uani 1 1 d .
C13 C 0.7077(2) 0.08988(16) 0.54362(12) 0.0494(4) Uani 1 1 d .
H13 H 0.661942 0.000620 0.511755 0.059 Uiso 1 1 calc R
C14 C 0.6651(2) 0.16764(18) 0.48286(14) 0.0636(5) Uani 1 1 d .
H14 H 0.590376 0.130707 0.410679 0.076 Uiso 1 1 calc R
C15 C 0.7323(3) 0.2996(2) 0.52834(16) 0.0668(5) Uani 1 1 d .
H15 H 0.701205 0.351969 0.487627 0.080 Uiso 1 1 calc R
C16 C 0.8457(2) 0.35411(17) 0.63427(15) 0.0589(5) Uani 1 1 d .
H16 H 0.892868 0.443421 0.664793 0.071 Uiso 1 1 calc R
C17 C 0.8898(2) 0.27628(14) 0.69540(13) 0.0485(4) Uani 1 1 d .
H17 H 0.968224 0.313799 0.766447 0.058 Uiso 1 1 calc R
C18 C -0.15093(18) 0.45660(14) 0.00416(13) 0.0467(4) Uani 1 1 d .
H18 H -0.252112 0.426673 0.007702 0.056 Uiso 1 1 calc R
C19 C -0.02693(18) 0.41261(14) 0.05309(13) 0.0462(4) Uani 1 1 d .
H19 H -0.046733 0.353223 0.088708 0.055 Uiso 1 1 calc R
C20 C 0.12647(18) 0.45472(14) 0.05048(12) 0.0445(4) Uani 1 1 d .
C21 C 0.25132(19) 0.39881(15) 0.09877(13) 0.0495(4) Uani 1 1 d .
H21 H 0.211143 0.313665 0.095823 0.059 Uiso 1 1 calc R
C22 C 0.41459(18) 0.45346(14) 0.14631(12) 0.0426(3) Uani 1 1 d .
C23 C 0.49609(17) 0.59457(14) 0.17513(11) 0.0402(3) Uani 1 1 d .
C24 C 0.6181(2) 0.64182(16) 0.14176(14) 0.0538(4) Uani 1 1 d .
H24 H 0.651027 0.584643 0.100271 0.065 Uiso 1 1 calc R
C25 C 0.6919(2) 0.77306(19) 0.1693(2) 0.0764(6) Uani 1 1 d .
H25 H 0.772902 0.803689 0.145323 0.092 Uiso 1 1 calc R
C26 C 0.6464(3) 0.85852(19) 0.2317(2) 0.0857(7) Uani 1 1 d .
H26 H 0.697238 0.946944 0.250738 0.103 Uiso 1 1 calc R
C27 C 0.5268(3) 0.8135(2) 0.26564(18) 0.0834(7) Uani 1 1 d .
H27 H 0.494545 0.871304 0.307162 0.100 Uiso 1 1 calc R
C28 C 0.4531(2) 0.68252(17) 0.23866(14) 0.0623(5) Uani 1 1 d .
H28 H 0.372965 0.652780 0.263650 0.075 Uiso 1 1 calc R
C29 C 0.52146(18) 0.37503(15) 0.17624(12) 0.0448(4) Uani 1 1 d .
C30 C 0.6750(2) 0.43155(17) 0.26112(14) 0.0540(4) Uani 1 1 d .
H30 H 0.711617 0.519365 0.299524 0.065 Uiso 1 1 calc R
C31 C 0.7738(2) 0.35841(19) 0.28902(16) 0.0643(5) Uani 1 1 d .
H31 H 0.875803 0.397665 0.346456 0.077 Uiso 1 1 calc R
C32 C 0.7242(3) 0.2299(2) 0.23375(17) 0.0716(6) Uani 1 1 d .
H32 H 0.792012 0.181785 0.252590 0.086 Uiso 1 1 calc R
C33 C 0.5733(3) 0.1724(2) 0.15018(18) 0.0820(7) Uani 1 1 d .
H33 H 0.537930 0.084484 0.112561 0.098 Uiso 1 1 calc R
C34 C 0.4731(2) 0.24397(17) 0.12121(16) 0.0681(5) Uani 1 1 d .
H34 H 0.371258 0.203500 0.063747 0.082 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 0.0033 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'
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
C2 C1 C3 121.29(14) . 2_757
C1 C2 C3 121.19(14) . .
C1 C3 C2 117.52(12) 2_757 .
C1 C3 C4 119.35(13) 2_757 .
C2 C3 C4 123.00(14) . .
C5 C4 C3 129.06(14) . .
C4 C5 C6 123.58(13) . .
C4 C5 C12 119.14(13) . .
C12 C5 C6 117.19(12) . .
C7 C6 C5 121.30(14) . .
C7 C6 C11 117.92(15) . .
C11 C6 C5 120.74(15) . .
C8 C7 C6 121.24(17) . .
C9 C8 C7 120.1(2) . .
C8 C9 C10 119.59(19) . .
C11 C10 C9 120.55(19) . .
C10 C11 C6 120.57(18) . .
C13 C12 C5 120.86(13) . .
C13 C12 C17 117.78(13) . .
C17 C12 C5 121.32(13) . .
C14 C13 C12 121.05(16) . .
C15 C14 C13 120.26(16) . .
C14 C15 C16 119.85(15) . .
C15 C16 C17 120.07(17) . .
C16 C17 C12 120.91(15) . .
C19 C18 C20 120.92(15) . 2_565
C18 C19 C20 121.75(14) . .
C18 C20 C21 123.24(15) 2_565 .
C19 C20 C18 117.32(13) . 2_565
C19 C20 C21 119.33(14) . .
C22 C21 C20 129.19(14) . .
C21 C22 C23 121.86(14) . .
C21 C22 C29 120.90(14) . .
C23 C22 C29 117.20(13) . .
C24 C23 C22 121.63(14) . .
C24 C23 C28 117.96(16) . .
C28 C23 C22 120.40(15) . .
C23 C24 C25 120.66(18) . .
C26 C25 C24 120.4(2) . .
C27 C26 C25 119.71(19) . .
C26 C27 C28 120.1(2) . .
C27 C28 C23 121.13(19) . .
C30 C29 C22 120.73(14) . .
C34 C29 C22 121.88(14) . .
C34 C29 C30 117.40(15) . .
C31 C30 C29 120.63(16) . .
C32 C31 C30 121.05(17) . .
C31 C32 C33 119.20(18) . .
C32 C33 C34 120.52(19) . .
C33 C34 C29 121.20(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3814(19) .
C1 C3 1.395(2) 2_757
C2 C3 1.396(2) .
C3 C4 1.4697(19) .
C4 C5 1.343(2) .
C5 C6 1.488(2) .
C5 C12 1.4878(19) .
C6 C7 1.384(2) .
C6 C11 1.391(2) .
C7 C8 1.380(2) .
C8 C9 1.368(3) .
C9 C10 1.376(3) .
C10 C11 1.378(3) .
C12 C13 1.393(2) .
C12 C17 1.390(2) .
C13 C14 1.375(2) .
C14 C15 1.373(3) .
C15 C16 1.376(3) .
C16 C17 1.382(2) .
C18 C19 1.382(2) .
C18 C20 1.395(2) 2_565
C19 C20 1.389(2) .
C20 C21 1.477(2) .
C21 C22 1.343(2) .
C22 C23 1.488(2) .
C22 C29 1.489(2) .
C23 C24 1.378(2) .
C23 C28 1.382(2) .
C24 C25 1.379(2) .
C25 C26 1.370(3) .
C26 C27 1.359(3) .
C27 C28 1.378(3) .
C29 C30 1.390(2) .
C29 C34 1.387(2) .
C30 C31 1.384(2) .
C31 C32 1.361(3) .
C32 C33 1.368(3) .
C33 C34 1.381(2) .
