#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:14:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241073.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_7241073
loop_
_publ_author_name
'Wang, Zhichao'
'Li, Hanjie'
'Peng, Zhixing'
'Wang, Zaibin'
'Wang, Yanguang'
'Lu, Ping'
_publ_section_title
;
 Preparation and photophysical properties of quinazoline-based
 fluorophores
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              30297
_journal_page_last               30303
_journal_paper_doi               10.1039/D0RA05701K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C34 H21 F6 N3'
_chemical_formula_sum            'C34 H21 F6 N3'
_chemical_formula_weight         585.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.321(11)
_cell_angle_beta                 107.307(12)
_cell_angle_gamma                92.887(13)
_cell_formula_units_Z            2
_cell_length_a                   9.459(3)
_cell_length_b                   12.647(3)
_cell_length_c                   13.633(3)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.26
_cell_volume                     1552.4(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17779
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0351 after correction.
The Ratio of minimum to maximum transmission is 0.9639.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0622
_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)+(0.0885P)²+1.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5569
_reflns_number_total             6324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra05701k2.cif
_cod_data_source_block           190326_wzc_4328_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7241071--7241074.cif.'
_cod_original_cell_volume        1552.5(7)
_cod_database_code               7241073
_shelx_shelxl_version_number     2016/6
_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   0.981
_shelx_estimated_absorpt_t_min   0.949
_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), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C18(H18), C20(H20), 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5585(4) 0.2577(3) 0.91754(15) 0.1585(15) Uani 1 1 d . . . . .
F2 F 0.5534(3) 0.1006(2) 0.95837(19) 0.1338(12) Uani 1 1 d . . . . .
F3 F 0.7341(2) 0.20142(17) 1.03027(11) 0.0819(6) Uani 1 1 d . . . . .
F4 F 1.14123(19) 0.0924(3) 0.77829(18) 0.1232(10) Uani 1 1 d . . . . .
F5 F 1.13866(19) 0.0640(2) 0.93029(13) 0.1037(8) Uani 1 1 d . . . . .
F6 F 1.0667(3) -0.0529(2) 0.8115(2) 0.1408(12) Uani 1 1 d . . . . .
N1 N 0.66513(15) 0.10057(11) 0.49844(11) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.45597(15) 0.15431(11) 0.54853(11) 0.0257(3) Uani 1 1 d . . . . .
N3 N -0.16349(17) 0.35734(13) 0.42308(12) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.6528(2) 0.08314(15) 0.32056(14) 0.0320(4) Uani 1 1 d . . . . .
H1 H 0.751081 0.060541 0.339241 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5759(2) 0.08982(16) 0.21933(15) 0.0364(4) Uani 1 1 d . . . . .
H2 H 0.621189 0.071991 0.167856 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4296(2) 0.12300(16) 0.19026(15) 0.0364(4) Uani 1 1 d . . . . .
H3 H 0.377097 0.126916 0.119429 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3629(2) 0.14954(14) 0.26330(14) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.264116 0.171243 0.242895 0.038 Uiso 1 1 calc R . . . .
C5 C 0.44019(18) 0.14483(13) 0.36917(13) 0.0257(3) Uani 1 1 d . . . . .
C6 C 0.58642(18) 0.10983(13) 0.39796(13) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.59633(18) 0.12251(12) 0.56712(13) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.38043(18) 0.16846(13) 0.45190(13) 0.0252(3) Uani 1 1 d . . . . .
C9 C 0.23334(18) 0.21198(13) 0.43600(13) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.19302(19) 0.29991(14) 0.37797(14) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.256130 0.327776 0.341231 0.035 Uiso 1 1 calc R . . . .
C11 C 0.06237(19) 0.34734(14) 0.37299(14) 0.0297(4) Uani 1 1 d . . . . .
H11 H 0.037823 0.408105 0.334161 0.036 Uiso 1 1 calc R . . . .
C12 C -0.03315(18) 0.30644(14) 0.42459(14) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.00382(19) 0.21561(15) 0.47924(15) 0.0321(4) Uani 1 1 d . . . . .
H13 H -0.062708 0.184481 0.511748 0.038 Uiso 1 1 calc R . . . .
C14 C 0.13659(19) 0.17065(14) 0.48639(14) 0.0303(4) Uani 1 1 d . . . . .
H14 H 0.162104 0.110690 0.526261 0.036 Uiso 1 1 calc R . . . .
C15 C 0.68220(18) 0.11673(13) 0.67734(13) 0.0265(4) Uani 1 1 d . . . . .
C16 C 0.6211(2) 0.14618(14) 0.75473(14) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.521663 0.166373 0.737289 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7052(2) 0.14608(15) 0.85729(14) 0.0355(4) Uani 1 1 d . . . . .
C18 C 0.8498(2) 0.11631(17) 0.88475(15) 0.0405(5) Uani 1 1 d . . . . .
H18 H 0.906973 0.116594 0.955061 0.049 Uiso 1 1 calc R . . . .
C19 C 0.9097(2) 0.08585(18) 0.80681(16) 0.0408(5) Uani 1 1 d . . . . .
C20 C 0.8272(2) 0.08584(15) 0.70433(14) 0.0321(4) Uani 1 1 d . . . . .
H20 H 0.869653 0.064684 0.652231 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6373(3) 0.1779(2) 0.93918(16) 0.0472(5) Uani 1 1 d . . . . .
C22 C 1.0644(3) 0.0509(3) 0.83311(19) 0.0663(8) Uani 1 1 d . . . . .
C23 C -0.22954(19) 0.41961(15) 0.33816(15) 0.0327(4) Uani 1 1 d . . . . .
C24 C -0.2726(3) 0.37355(19) 0.23901(17) 0.0498(6) Uani 1 1 d . . . . .
H24 H -0.258719 0.300728 0.227588 0.060 Uiso 1 1 calc R . . . .
C25 C -0.3358(3) 0.4337(2) 0.1566(2) 0.0680(8) Uani 1 1 d . . . . .
H25 H -0.364468 0.402050 0.088607 0.082 Uiso 1 1 calc R . . . .
C26 C -0.3577(3) 0.5393(2) 0.1725(2) 0.0637(7) Uani 1 1 d . . . . .
H26 H -0.401956 0.580048 0.115657 0.076 Uiso 1 1 calc R . . . .
C27 C -0.3150(2) 0.58537(18) 0.27095(18) 0.0456(5) Uani 1 1 d . . . . .
H27 H -0.330103 0.658028 0.282077 0.055 Uiso 1 1 calc R . . . .
C28 C -0.2502(2) 0.52599(15) 0.35388(16) 0.0347(4) Uani 1 1 d . . . . .
H28 H -0.219895 0.558252 0.421663 0.042 Uiso 1 1 calc R . . . .
C29 C -0.2113(2) 0.36783(14) 0.51195(15) 0.0309(4) Uani 1 1 d . . . . .
C30 C -0.3607(2) 0.38327(15) 0.50029(17) 0.0368(4) Uani 1 1 d . . . . .
H30 H -0.429095 0.383184 0.433235 0.044 Uiso 1 1 calc R . . . .
C31 C -0.4095(2) 0.39860(16) 0.5853(2) 0.0450(5) Uani 1 1 d . . . . .
H31 H -0.511008 0.409902 0.576077 0.054 Uiso 1 1 calc R . . . .
C32 C -0.3126(3) 0.39774(17) 0.6836(2) 0.0494(6) Uani 1 1 d . . . . .
H32 H -0.346618 0.408944 0.741874 0.059 Uiso 1 1 calc R . . . .
C33 C -0.1648(3) 0.38027(17) 0.69596(17) 0.0439(5) Uani 1 1 d . . . . .
H33 H -0.097647 0.378219 0.763258 0.053 Uiso 1 1 calc R . . . .
C34 C -0.1140(2) 0.36578(15) 0.61110(16) 0.0368(4) Uani 1 1 d . . . . .
H34 H -0.012382 0.354394 0.620656 0.044 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C7 N1 C6 116.37(14) . . ?
C8 N2 C7 117.47(14) . . ?
C12 N3 C23 118.75(15) . . ?
C12 N3 C29 121.62(15) . . ?
C29 N3 C23 118.16(14) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.13(17) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.64(17) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.51(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.34(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.93(16) . . ?
C4 C5 C8 125.12(16) . . ?
C6 C5 C8 115.89(15) . . ?
N1 C6 C1 118.78(15) . . ?
N1 C6 C5 121.78(15) . . ?
C1 C6 C5 119.44(16) . . ?
N1 C7 N2 126.98(15) . . ?
N1 C7 C15 117.16(15) . . ?
N2 C7 C15 115.80(14) . . ?
N2 C8 C5 121.39(15) . . ?
N2 C8 C9 115.72(15) . . ?
C5 C8 C9 122.88(15) . . ?
C10 C9 C8 121.49(15) . . ?
C14 C9 C8 120.01(15) . . ?
C14 C9 C10 118.29(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.07(16) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.37(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 N3 120.42(16) . . ?
C11 C12 C13 118.70(15) . . ?
C13 C12 N3 120.86(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.50(16) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.96(16) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C7 120.63(15) . . ?
C20 C15 C7 120.17(15) . . ?
C20 C15 C16 119.15(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.12(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C21 119.23(18) . . ?
C18 C17 C16 121.09(18) . . ?
C18 C17 C21 119.68(18) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.45(18) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C22 120.21(19) . . ?
C20 C19 C18 121.02(18) . . ?
C20 C19 C22 118.76(19) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.16(17) . . ?
C19 C20 H20 119.9 . . ?
F1 C21 F2 107.5(3) . . ?
F1 C21 F3 106.4(2) . . ?
F1 C21 C17 113.25(19) . . ?
F2 C21 F3 102.3(2) . . ?
F2 C21 C17 112.4(2) . . ?
F3 C21 C17 114.2(2) . . ?
F4 C22 F5 109.8(3) . . ?
F4 C22 F6 102.4(3) . . ?
F4 C22 C19 113.3(2) . . ?
F5 C22 F6 104.1(3) . . ?
F5 C22 C19 114.4(2) . . ?
F6 C22 C19 111.9(3) . . ?
C24 C23 N3 119.77(18) . . ?
C24 C23 C28 119.52(18) . . ?
C28 C23 N3 120.71(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 N3 119.15(17) . . ?
C34 C29 N3 122.29(16) . . ?
C34 C29 C30 118.55(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.29(19) . . ?
C33 C34 H34 119.9 . . ?
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 C21 1.277(3) . ?
F2 C21 1.311(3) . ?
F3 C21 1.317(3) . ?
F4 C22 1.296(4) . ?
F5 C22 1.301(3) . ?
F6 C22 1.336(4) . ?
N1 C6 1.364(2) . ?
N1 C7 1.318(2) . ?
N2 C7 1.360(2) . ?
N2 C8 1.323(2) . ?
N3 C12 1.415(2) . ?
N3 C23 1.430(2) . ?
N3 C29 1.418(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.363(3) . ?
C1 C6 1.417(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(2) . ?
C5 C6 1.420(2) . ?
C5 C8 1.432(2) . ?
C7 C15 1.487(2) . ?
C8 C9 1.481(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 C20 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 C18 1.383(3) . ?
C17 C21 1.496(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 C20 1.383(3) . ?
C19 C22 1.494(3) . ?
C20 H20 0.9500 . ?
C23 C24 1.384(3) . ?
C23 C28 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
