#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:36:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240294.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_7240294
loop_
_publ_author_name
'Zhang, Mengxing'
'Li, Jiale'
'Yu, Lirong'
'Wang, Xi'
'Bai, Ming'
_publ_section_title
;
 Tuning the fluorescence based on the combination of TICT and AIE emission
 of a tetraphenylethylene with D--π--A structure
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14520
_journal_page_last               14524
_journal_paper_doi               10.1039/D0RA00107D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H22 N2 O2'
_chemical_formula_sum            'C30 H22 N2 O2'
_chemical_formula_weight         442.49
_chemical_name_systematic        180618a
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6368(13)
_cell_length_b                   15.6248(16)
_cell_length_c                   16.1815(18)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5540
_cell_measurement_theta_min      3.9296
_cell_volume                     2436.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.586
_diffrn_measured_fraction_theta_max 0.587
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5582    0.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -25.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5582    0.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       33.5582 -150.0000  -53.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  148.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  111.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -25.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   92.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -50.0000   90.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0690534000
_diffrn_orient_matrix_UB_12      -0.0846453000
_diffrn_orient_matrix_UB_13      -0.0269540000
_diffrn_orient_matrix_UB_21      -0.1300249000
_diffrn_orient_matrix_UB_22      -0.0494941000
_diffrn_orient_matrix_UB_23      0.0272001000
_diffrn_orient_matrix_UB_31      -0.0619592000
_diffrn_orient_matrix_UB_32      0.0106171000
_diffrn_orient_matrix_UB_33      -0.0872205000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.586
_diffrn_reflns_Laue_measured_fraction_max 0.587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3222
_diffrn_reflns_point_group_measured_fraction_full 0.586
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.669
_diffrn_reflns_theta_min         3.933
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3479
_refine_ls_wR_factor_ref         0.4183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1345
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00107d2.cif
_cod_data_source_block           180618a
_cod_depositor_comments          'Adding full bibliography for 7240294.cif.'
_cod_database_code               7240294
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 61.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C4(H4), C8(H8), C10(H10), C12(H12), C13(H13), C0AA(H0AA),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C30(H30)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C14(H14A,H14B,H14C)
;
_olex2_date_sample_data_collection 2008-08-26
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
C1AA C -0.3911(11) 0.7464(5) 0.4411(7) 0.095(3) Uani 1 1 d . . . . .
H1AA H -0.3830 0.8052 0.4488 0.114 Uiso 1 1 calc R . . . .
C4 C -0.1319(12) 0.6756(6) 0.6110(6) 0.095(3) Uani 1 1 d . . . . .
H4 H -0.1149 0.6930 0.5570 0.113 Uiso 1 1 calc R . . . .
C5 C -0.2640(12) 0.6888(5) 0.6450(6) 0.090(3) Uani 1 1 d . . . . .
C6 C -0.0502(13) 0.6134(5) 0.7353(7) 0.098(4) Uani 1 1 d . . . . .
C7 C -0.3736(11) 0.7292(5) 0.5942(6) 0.093(4) Uani 1 1 d . . . . .
C8 C -0.4051(11) 0.5752(5) 0.4172(7) 0.100(4) Uani 1 1 d . . . . .
H8 H -0.4122 0.5163 0.4099 0.120 Uiso 1 1 calc R . . . .
C9 C -0.4128(11) 0.6275(6) 0.3511(6) 0.096(4) Uani 1 1 d . . . . .
C10 C -0.3866(11) 0.6082(5) 0.4962(6) 0.090(3) Uani 1 1 d . . . . .
H10 H -0.3740 0.5714 0.5408 0.108 Uiso 1 1 calc R . . . .
C11 C -0.3927(14) 0.9026(5) 0.8592(7) 0.095(4) Uani 1 1 d . . . . .
C12 C -0.2797(12) 0.6627(5) 0.7270(7) 0.099(4) Uani 1 1 d . . . . .
H12 H -0.3644 0.6723 0.7528 0.119 Uiso 1 1 calc R . . . .
C13 C -0.1783(13) 0.6243(6) 0.7704(7) 0.100(4) Uani 1 1 d . . . . .
H13 H -0.1951 0.6053 0.8240 0.120 Uiso 1 1 calc R . . . .
C0AA C -0.5412(13) 0.8287(6) 0.7662(6) 0.098(3) Uani 1 1 d . . . . .
H0AA H -0.6278 0.8055 0.7543 0.117 Uiso 1 1 calc R . . . .
C15 C -0.4584(12) 0.7900(5) 0.6238(6) 0.090(3) Uani 1 1 d . . . . .
C16 C -0.6797(13) 0.7613(6) 0.5436(8) 0.108(4) Uani 1 1 d . . . . .
H16 H -0.6634 0.7029 0.5489 0.130 Uiso 1 1 calc R . . . .
C17 C -0.3872(10) 0.6949(5) 0.5083(6) 0.080(3) Uani 1 1 d . . . . .
C18 C -0.4068(11) 0.7154(5) 0.3603(6) 0.090(3) Uani 1 1 d . . . . .
H18 H -0.4130 0.7521 0.3152 0.109 Uiso 1 1 calc R . . . .
C19 C -0.5140(13) 0.8624(6) 0.8452(7) 0.103(4) Uani 1 1 d . . . . .
H19 H -0.5792 0.8571 0.8872 0.124 Uiso 1 1 calc R . . . .
C20 C -0.5864(12) 0.8196(6) 0.5770(6) 0.093(4) Uani 1 1 d . . . . .
C21 C -0.0259(12) 0.6372(6) 0.6557(7) 0.098(4) Uani 1 1 d . . . . .
H21 H 0.0604 0.6279 0.6316 0.117 Uiso 1 1 calc R . . . .
C22 C -0.2912(12) 0.9093(5) 0.7988(7) 0.099(4) Uani 1 1 d . . . . .
H22 H -0.2062 0.9351 0.8097 0.118 Uiso 1 1 calc R . . . .
C23 C -0.7243(14) 0.9331(6) 0.5264(8) 0.110(4) Uani 1 1 d . . . . .
H23 H -0.7409 0.9915 0.5207 0.132 Uiso 1 1 calc R . . . .
C24 C -0.7960(13) 0.7896(6) 0.5027(7) 0.110(4) Uani 1 1 d . . . . .
H24 H -0.8606 0.7507 0.4824 0.132 Uiso 1 1 calc R . . . .
C25 C -0.6092(12) 0.9043(6) 0.5686(7) 0.101(3) Uani 1 1 d . . . . .
H25 H -0.5473 0.9434 0.5914 0.121 Uiso 1 1 calc R . . . .
C26 C -0.4386(12) 0.8302(5) 0.7063(6) 0.091(3) Uani 1 1 d . . . . .
C30 C -0.3220(12) 0.8757(6) 0.7206(6) 0.095(3) Uani 1 1 d . . . . .
H30 H -0.2603 0.8851 0.6774 0.114 Uiso 1 1 calc R . . . .
C31 C -0.8152(14) 0.8735(7) 0.4922(7) 0.107(4) Uani 1 1 d . . . . .
C33 C -0.937(2) 0.9035(10) 0.4435(11) 0.145(7) Uani 1 1 d . . . . .
N34 N -1.0352(17) 0.9245(11) 0.4112(10) 0.187(7) Uani 1 1 d . . . . .
O1 O 0.0478(8) 0.5757(4) 0.7856(5) 0.111(3) Uani 1 1 d . . . . .
O2 O -0.4319(9) 0.5879(4) 0.2753(4) 0.113(3) Uani 1 1 d . . . . .
C3 C -0.4400(13) 0.6386(8) 0.2041(7) 0.126(4) Uani 1 1 d . . . . .
H3A H -0.4387 0.6026 0.1561 0.188 Uiso 1 1 calc GR . . . .
H3B H -0.3622 0.6770 0.2024 0.188 Uiso 1 1 calc GR . . . .
H3C H -0.5246 0.6711 0.2050 0.188 Uiso 1 1 calc GR . . . .
C14 C 0.1830(14) 0.5626(8) 0.7528(8) 0.133(5) Uani 1 1 d . . . . .
H14A H 0.1779 0.5239 0.7068 0.199 Uiso 1 1 calc GR . . . .
H14B H 0.2418 0.5387 0.7948 0.199 Uiso 1 1 calc GR . . . .
H14C H 0.2205 0.6163 0.7348 0.199 Uiso 1 1 calc GR . . . .
N1 N -0.3394(12) 0.9514(7) 1.0062(6) 0.124(4) Uani 1 1 d . . . . .
C1 C -0.3603(13) 0.9312(6) 0.9416(9) 0.101(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C17 C1AA C18 123.1(8) . . ?
C21 C4 C5 121.8(10) . . ?
C4 C5 C7 119.5(9) . . ?
C12 C5 C4 115.4(11) . . ?
C12 C5 C7 125.2(9) . . ?
C13 C6 O1 115.2(10) . . ?
C21 C6 C13 120.9(12) . . ?
C21 C6 O1 123.9(11) . . ?
C5 C7 C17 115.3(7) . . ?
C15 C7 C5 122.5(10) . . ?
C15 C7 C17 122.2(11) . . ?
C9 C8 C10 120.8(8) . . ?
C8 C9 C18 120.9(10) . . ?
C8 C9 O2 116.1(8) . . ?
C18 C9 O2 123.0(9) . . ?
C17 C10 C8 119.9(9) . . ?
C19 C11 C22 122.0(11) . . ?
C19 C11 C1 119.3(9) . . ?
C22 C11 C1 118.4(12) . . ?
C13 C12 C5 123.3(10) . . ?
C12 C13 C6 119.6(11) . . ?
C26 C0AA C19 119.8(11) . . ?
C7 C15 C20 122.1(10) . . ?
C7 C15 C26 122.8(12) . . ?
C26 C15 C20 115.0(8) . . ?
C24 C16 C20 120.3(10) . . ?
C1AA C17 C7 122.5(8) . . ?
C1AA C17 C10 118.2(9) . . ?
C10 C17 C7 119.1(8) . . ?
C9 C18 C1AA 116.7(9) . . ?
C11 C19 C0AA 119.3(9) . . ?
C16 C20 C15 121.3(9) . . ?
C25 C20 C15 118.8(10) . . ?
C25 C20 C16 119.9(12) . . ?
C6 C21 C4 119.0(11) . . ?
C11 C22 C30 117.3(11) . . ?
C25 C23 C31 119.0(10) . . ?
C31 C24 C16 119.3(13) . . ?
C20 C25 C23 120.1(11) . . ?
C0AA C26 C15 122.0(11) . . ?
C30 C26 C0AA 118.8(10) . . ?
C30 C26 C15 118.9(8) . . ?
C26 C30 C22 121.9(8) . . ?
C23 C31 C33 119.7(11) . . ?
C24 C31 C23 121.3(14) . . ?
C24 C31 C33 119.0(14) . . ?
N34 C33 C31 175(2) . . ?
C6 O1 C14 118.0(9) . . ?
C9 O2 C3 118.9(8) . . ?
N1 C1 C11 177.3(12) . . ?
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
C1AA C17 1.354(12) . ?
C1AA C18 1.402(13) . ?
C4 C5 1.402(13) . ?
C4 C21 1.387(14) . ?
C5 C7 1.480(15) . ?
C5 C12 1.396(13) . ?
C6 C13 1.370(14) . ?
C6 C21 1.362(14) . ?
C6 O1 1.378(13) . ?
C7 C15 1.342(12) . ?
C7 C17 1.494(13) . ?
C8 C9 1.348(12) . ?
C8 C10 1.390(13) . ?
C9 C18 1.383(12) . ?
C9 O2 1.386(12) . ?
C10 C17 1.370(11) . ?
C11 C19 1.346(16) . ?
C11 C22 1.387(12) . ?
C11 C1 1.441(17) . ?
C12 C13 1.345(15) . ?
C0AA C19 1.406(14) . ?
C0AA C26 1.386(12) . ?
C15 C20 1.520(15) . ?
C15 C26 1.487(14) . ?
C16 C20 1.390(15) . ?
C16 C24 1.375(16) . ?
C20 C25 1.349(13) . ?
C22 C30 1.401(14) . ?
C23 C25 1.378(16) . ?
C23 C31 1.393(17) . ?
C24 C31 1.334(14) . ?
C26 C30 1.350(15) . ?
C31 C33 1.49(2) . ?
C33 N34 1.13(2) . ?
O1 C14 1.421(13) . ?
O2 C3 1.400(12) . ?
N1 C1 1.110(14) . ?
