#------------------------------------------------------------------------------
#$Date: 2021-06-26 03:29:27 +0300 (Sat, 26 Jun 2021) $
#$Revision: 266700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518836.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_4518836
loop_
_publ_author_name
'Barman, Debasish'
'Gopikrishna, Peddaboodi'
'Iyer, Parameswar Krishnan'
_publ_section_title
;
 Stimuli-Responsive Trimorphs and Charge-Transfer Complexes of a Twisted
 Molecular Donor.
;
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_paper_doi               10.1021/acs.langmuir.1c01172
_journal_year                    2021
_chemical_formula_moiety         'C34 H22, C6 F4 O2'
_chemical_formula_sum            'C23 H11 F4 O2'
_chemical_formula_weight         395.32
_chemical_melting_point          523
_chemical_name_systematic        DBFTFQ
_chemical_properties_physical    Heat-sensitive
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-06-21 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                80.786(16)
_cell_angle_beta                 77.885(16)
_cell_angle_gamma                73.818(15)
_cell_formula_units_Z            2
_cell_length_a                   6.5187(11)
_cell_length_b                   9.1305(16)
_cell_length_c                   15.218(3)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.685
_cell_measurement_theta_min      2.273
_cell_volume                     845.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       cubic
_exptl_crystal_F_000             402
_exptl_crystal_preparation       Mechanochromism
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0500
_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)+(0.0410P)²+0.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             2993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la1c01172_si_009.cif
_cod_data_source_block           TAHTFQ
_cod_database_code               4518836
_shelx_shelxl_version_number     2014/7
_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.
;
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
F001 F 0.9134(3) 0.66049(17) 0.67414(10) 0.0615(5) Uani 1 1 d . . . . .
F002 F 0.8283(3) 0.95931(19) 0.60199(9) 0.0643(5) Uani 1 1 d . . . . .
F003 F 0.7251(3) 0.8171(2) 0.96865(9) 0.0700(5) Uani 1 1 d . . . . .
F004 F 0.6454(3) 1.11610(18) 0.89696(11) 0.0721(6) Uani 1 1 d . . . . .
O005 O 0.8492(3) 0.5960(2) 0.85574(13) 0.0594(6) Uani 1 1 d . . . . .
O006 O 0.6898(3) 1.1811(2) 0.71591(14) 0.0650(6) Uani 1 1 d . . . . .
C007 C 0.3444(4) 0.8218(2) 0.66164(13) 0.0290(5) Uani 1 1 d . . . . .
C008 C 0.2751(4) 0.9822(2) 0.68449(14) 0.0280(5) Uani 1 1 d . . . . .
C009 C 0.3488(4) 0.7253(2) 0.74959(13) 0.0293(5) Uani 1 1 d . . . . .
C00A C 0.4372(4) 0.6379(2) 0.54028(13) 0.0326(6) Uani 1 1 d . . . . .
C00B C 0.2816(4) 0.8229(2) 0.81945(14) 0.0306(5) Uani 1 1 d . . . . .
C00C C 0.2379(4) 0.9818(2) 0.77889(14) 0.0302(5) Uani 1 1 d . . . . .
C00D C 0.3690(4) 0.7866(2) 0.57674(14) 0.0335(6) Uani 1 1 d . . . . .
H00D H 0.3373 0.8709 0.5340 0.040 Uiso 1 1 calc R U . . .
C00E C 0.8431(4) 0.7754(3) 0.72566(15) 0.0373(6) Uani 1 1 d . . . . .
C00F C 0.6773(4) 0.3869(3) 0.52141(14) 0.0386(6) Uani 1 1 d . . . . .
H00F H 0.7965 0.3107 0.5367 0.046 Uiso 1 1 calc R U . . .
C00G C 0.3917(4) 0.5673(2) 0.77303(15) 0.0387(6) Uani 1 1 d . . . . .
H00G H 0.4354 0.5007 0.7285 0.046 Uiso 1 1 calc R U . . .
C00H C 0.8161(4) 0.7299(3) 0.82362(16) 0.0377(6) Uani 1 1 d . . . . .
C00I C 0.7075(4) 1.0019(3) 0.84515(16) 0.0408(6) Uani 1 1 d . . . . .
C00J C 0.2435(4) 1.1205(2) 0.62952(16) 0.0386(6) Uani 1 1 d . . . . .
H00J H 0.2698 1.1219 0.5670 0.046 Uiso 1 1 calc R U . . .
C00K C 0.2597(4) 0.7636(3) 0.90955(15) 0.0405(6) Uani 1 1 d . . . . .
H00K H 0.2169 0.8288 0.9549 0.049 Uiso 1 1 calc R U . . .
C00L C 0.6163(4) 0.5227(3) 0.56012(15) 0.0402(6) Uani 1 1 d . . . . .
H00L H 0.6968 0.5372 0.6002 0.048 Uiso 1 1 calc R U . . .
C00M C 0.8030(4) 0.9203(3) 0.69095(14) 0.0396(6) Uani 1 1 d . . . . .
C00N C 0.7460(4) 0.8565(3) 0.87995(14) 0.0404(6) Uani 1 1 d . . . . .
C00O C 0.1662(4) 1.1198(3) 0.81768(16) 0.0400(6) Uani 1 1 d . . . . .
H00O H 0.1403 1.1200 0.8801 0.048 Uiso 1 1 calc R U . . .
C00P C 0.7285(4) 1.0480(3) 0.74721(17) 0.0410(6) Uani 1 1 d . . . . .
C00Q C 0.3682(4) 0.5108(3) 0.86371(16) 0.0470(7) Uani 1 1 d . . . . .
H00Q H 0.3977 0.4053 0.8794 0.056 Uiso 1 1 calc R U . . .
C00R C 0.3024(4) 0.6065(3) 0.93131(16) 0.0476(7) Uani 1 1 d . . . . .
H00R H 0.2866 0.5653 0.9916 0.057 Uiso 1 1 calc R U . . .
C00S C 0.1727(4) 1.2559(3) 0.66887(17) 0.0467(7) Uani 1 1 d . . . . .
H00S H 0.1502 1.3490 0.6324 0.056 Uiso 1 1 calc R U . . .
C00T C 0.1346(4) 1.2554(3) 0.76187(18) 0.0501(7) Uani 1 1 d . . . . .
H00T H 0.0870 1.3480 0.7870 0.060 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C00D C007 C009 131.90(19) . . ?
C00D C007 C008 122.5(2) . . ?
C009 C007 C008 105.19(16) . . ?
C00J C008 C00C 119.80(19) . . ?
C00J C008 C007 130.90(19) . . ?
C00C C008 C007 109.30(18) . . ?
C00G C009 C00B 118.73(19) . . ?
C00G C009 C007 132.68(19) . . ?
C00B C009 C007 108.46(17) . . ?
C00L C00A C00F 117.79(19) . 2_666 ?
C00L C00A C00D 123.7(2) . . ?
C00F C00A C00D 118.4(2) 2_666 . ?
C00K C00B C009 121.2(2) . . ?
C00K C00B C00C 130.0(2) . . ?
C009 C00B C00C 108.81(18) . . ?
C00O C00C C008 120.4(2) . . ?
C00O C00C C00B 131.4(2) . . ?
C008 C00C C00B 108.21(17) . . ?
C007 C00D C00A 130.9(2) . . ?
C00M C00E F001 122.1(2) . . ?
C00M C00E C00H 122.4(2) . . ?
F001 C00E C00H 115.5(2) . . ?
C00L C00F C00A 121.0(2) . 2_666 ?
C00Q C00G C009 119.0(2) . . ?
O005 C00H C00N 122.3(2) . . ?
O005 C00H C00E 122.4(2) . . ?
C00N C00H C00E 115.3(2) . . ?
C00N C00I F004 121.8(2) . . ?
C00N C00I C00P 122.5(2) . . ?
F004 C00I C00P 115.6(2) . . ?
C00S C00J C008 119.2(2) . . ?
C00R C00K C00B 119.2(2) . . ?
C00F C00L C00A 121.2(2) . . ?
C00E C00M F002 121.5(2) . . ?
C00E C00M C00P 122.6(2) . . ?
F002 C00M C00P 115.9(2) . . ?
C00I C00N F003 121.6(2) . . ?
C00I C00N C00H 122.3(2) . . ?
F003 C00N C00H 116.0(2) . . ?
C00T C00O C00C 118.8(2) . . ?
O006 C00P C00M 123.0(2) . . ?
O006 C00P C00I 122.2(2) . . ?
C00M C00P C00I 114.9(2) . . ?
C00R C00Q C00G 121.9(2) . . ?
C00Q C00R C00K 120.0(2) . . ?
C00J C00S C00T 121.0(2) . . ?
C00O C00T C00S 120.9(2) . . ?
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
F001 C00E 1.330(2) . ?
F002 C00M 1.331(2) . ?
F003 C00N 1.328(2) . ?
F004 C00I 1.329(2) . ?
O005 C00H 1.219(3) . ?
O006 C00P 1.209(3) . ?
C007 C00D 1.348(3) . ?
C007 C009 1.481(3) . ?
C007 C008 1.482(3) . ?
C008 C00J 1.388(3) . ?
C008 C00C 1.406(3) . ?
C009 C00G 1.392(3) . ?
C009 C00B 1.416(3) . ?
C00A C00L 1.387(3) . ?
C00A C00F 1.394(3) 2_666 ?
C00A C00D 1.467(3) . ?
C00B C00K 1.384(3) . ?
C00B C00C 1.458(3) . ?
C00C C00O 1.395(3) . ?
C00E C00M 1.319(3) . ?
C00E C00H 1.469(3) . ?
C00F C00L 1.379(3) . ?
C00F C00A 1.395(3) 2_666 ?
C00G C00Q 1.386(3) . ?
C00H C00N 1.462(3) . ?
C00I C00N 1.323(3) . ?
C00I C00P 1.471(3) . ?
C00J C00S 1.380(3) . ?
C00K C00R 1.382(3) . ?
C00M C00P 1.469(3) . ?
C00O C00T 1.376(3) . ?
C00Q C00R 1.378(3) . ?
C00S C00T 1.384(3) . ?
