#------------------------------------------------------------------------------
#$Date: 2022-09-06 13:11:37 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061649.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_7061649
loop_
_publ_author_name
'Feng, Xiucun'
'Zhou, Ningning'
'Zhou, Hongke'
'Song, Fuhua'
'Fu, Shengjie'
'Zhang, Weidong'
'Liu, Xingliang'
'Xu, Defang'
_publ_section_title
;
 Achieving tricolor luminescence switching from a stimuli-responsive
 luminophore based on a bisarylic methanone derivative
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15657
_journal_page_last               15665
_journal_paper_doi               10.1039/D2NJ02532A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C39 H27 N O2'
_chemical_formula_weight         541.61
_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-2018/3
_audit_update_record
;
2021-10-30 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.861(4)
_cell_angle_beta                 89.533(3)
_cell_angle_gamma                89.472(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0021(3)
_cell_length_b                   7.5070(4)
_cell_length_c                   30.8256(13)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5390
_cell_measurement_theta_min      2.8150
_cell_volume                     1383.25(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9298
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.919
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    0.622
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+0.5095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4623
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02532a2.cif
_cod_data_source_block           c
_cod_depositor_comments          'Adding full bibliography for 7061649.cif.'
_cod_database_code               7061649
_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.
;
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
O2 O 0.83772(19) 0.70512(19) -0.00151(4) 0.0354(3) Uani 1 1 d . . . . .
O1 O 1.4293(2) 1.01342(17) -0.15576(4) 0.0322(3) Uani 1 1 d . . . . .
C3 C 1.0264(3) 0.7334(2) 0.07995(5) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.885616 0.785051 0.076254 0.030 Uiso 1 1 calc R U . . .
C4 C 1.3765(3) 0.8610(2) -0.04017(6) 0.0259(3) Uani 1 1 d . . . . .
H4A H 1.450214 0.861378 -0.013764 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0397(3) 0.7241(2) 0.00006(5) 0.0250(3) Uani 1 1 d . . . . .
C6 C 1.1646(3) 0.7829(2) -0.04080(5) 0.0237(3) Uani 1 1 d . . . . .
C7 C 1.0536(3) 0.7755(2) -0.08039(5) 0.0247(3) Uani 1 1 d . . . . .
H7A H 0.916006 0.720099 -0.081265 0.030 Uiso 1 1 calc R U . . .
C8 C 1.3187(3) 0.6150(2) 0.12797(5) 0.0241(3) Uani 1 1 d . . . . .
C9 C 1.4423(3) 0.5768(2) 0.09126(5) 0.0247(3) Uani 1 1 d . . . . .
H9A H 1.581622 0.522621 0.094917 0.030 Uiso 1 1 calc R U . . .
C10 C 1.5777(3) 0.4143(2) 0.26015(5) 0.0283(4) Uani 1 1 d . . . . .
H10A H 1.684480 0.417809 0.238057 0.034 Uiso 1 1 calc R U . . .
C11 C 1.4055(3) 0.5595(2) 0.17136(6) 0.0274(4) Uani 1 1 d . . . . .
H11A H 1.546199 0.506499 0.172648 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1529(3) 0.8525(2) -0.11834(5) 0.0249(3) Uani 1 1 d . . . . .
C13 C 1.0863(3) 0.8857(2) -0.16363(5) 0.0265(4) Uani 1 1 d . . . . .
C14 C 1.3024(3) 0.5775(2) 0.20926(6) 0.0298(4) Uani 1 1 d . . . . .
H14A H 1.173811 0.647745 0.208299 0.036 Uiso 1 1 calc R U . . .
C15 C 1.3617(3) 0.6180(2) 0.04957(5) 0.0244(3) Uani 1 1 d . . . . .
H15A H 1.448984 0.594570 0.025632 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3713(3) 0.4981(2) 0.25210(6) 0.0278(4) Uani 1 1 d . . . . .
C17 C 1.1091(3) 0.6968(2) 0.12130(5) 0.0269(4) Uani 1 1 d . . . . .
H17A H 1.025116 0.726586 0.145121 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1511(3) 0.6941(2) 0.04327(5) 0.0228(3) Uani 1 1 d . . . . .
N1 N 1.5207(3) 0.2185(2) 0.37400(5) 0.0343(4) Uani 1 1 d . . . . .
C20 C 1.4790(3) 0.9375(2) -0.07780(6) 0.0283(4) Uani 1 1 d . . . . .
H20A H 1.619256 0.988881 -0.077322 0.034 Uiso 1 1 calc R U . . .
C21 C 1.6259(3) 0.3265(2) 0.30026(6) 0.0287(4) Uani 1 1 d . . . . .
H21A H 1.765396 0.273687 0.304961 0.034 Uiso 1 1 calc R U . . .
C22 C 1.3615(3) 0.9330(2) -0.11580(6) 0.0266(4) Uani 1 1 d . . . . .
C23 C 1.6356(3) 0.0522(2) 0.37186(6) 0.0307(4) Uani 1 1 d . . . . .
C24 C 1.2539(3) 1.0524(3) -0.22747(6) 0.0345(4) Uani 1 1 d . . . . .
H24A H 1.370564 1.119045 -0.240364 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8996(3) 0.8494(2) -0.18741(6) 0.0312(4) Uani 1 1 d . . . . .
H25A H 0.782781 0.783033 -0.174482 0.037 Uiso 1 1 calc R U . . .
C26 C 1.4677(3) 0.3159(2) 0.33397(6) 0.0291(4) Uani 1 1 d . . . . .
C27 C 1.2583(3) 0.9853(2) -0.18420(6) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.8910(3) 0.9143(3) -0.23085(6) 0.0349(4) Uani 1 1 d . . . . .
H28A H 0.766920 0.890784 -0.247224 0.042 Uiso 1 1 calc R U . . .
C29 C 1.4221(3) 0.2575(3) 0.41399(6) 0.0325(4) Uani 1 1 d . . . . .
C30 C 1.2171(3) 0.4905(3) 0.28643(6) 0.0335(4) Uani 1 1 d . . . . .
H30A H 1.080613 0.548963 0.282319 0.040 Uiso 1 1 calc R U . . .
C31 C 1.2618(3) 0.3982(3) 0.32640(6) 0.0343(4) Uani 1 1 d . . . . .
H31A H 1.153523 0.391272 0.348229 0.041 Uiso 1 1 calc R U . . .
C32 C 1.3843(4) 0.4338(3) 0.42292(6) 0.0407(5) Uani 1 1 d . . . . .
H32A H 1.422529 0.526982 0.402349 0.049 Uiso 1 1 calc R U . . .
C33 C 1.0651(3) 1.0144(3) -0.25049(6) 0.0354(4) Uani 1 1 d . . . . .
H33A H 1.054419 1.056544 -0.279702 0.042 Uiso 1 1 calc R U . . .
C34 C 1.8303(3) 0.0187(3) 0.39516(7) 0.0397(5) Uani 1 1 d . . . . .
H34A H 1.887373 0.104260 0.411972 0.048 Uiso 1 1 calc R U . . .
C35 C 1.5519(4) -0.0743(3) 0.34639(6) 0.0397(5) Uani 1 1 d . . . . .
H35A H 1.421302 -0.051290 0.330778 0.048 Uiso 1 1 calc R U . . .
C36 C 1.3662(3) 0.1209(3) 0.44548(6) 0.0403(5) Uani 1 1 d . . . . .
H36A H 1.391283 0.002426 0.440133 0.048 Uiso 1 1 calc R U . . .
C37 C 1.2729(4) 0.1604(3) 0.48495(7) 0.0498(6) Uani 1 1 d . . . . .
H37A H 1.237014 0.067978 0.505890 0.060 Uiso 1 1 calc R U . . .
C38 C 1.6643(5) -0.2354(3) 0.34436(8) 0.0564(7) Uani 1 1 d . . . . .
H38A H 1.610247 -0.319823 0.326901 0.068 Uiso 1 1 calc R U . . .
C39 C 1.2899(4) 0.4712(3) 0.46231(7) 0.0497(6) Uani 1 1 d . . . . .
H39A H 1.264512 0.589420 0.467915 0.060 Uiso 1 1 calc R U . . .
C2 C 1.2331(4) 0.3344(4) 0.49336(7) 0.0544(6) Uani 1 1 d . . . . .
H2A H 1.168602 0.360048 0.519653 0.065 Uiso 1 1 calc R U . . .
C1 C 1.8543(5) -0.2709(3) 0.36786(9) 0.0653(8) Uani 1 1 d . . . . .
H1A H 1.926926 -0.380482 0.366932 0.078 Uiso 1 1 calc R U . . .
C19 C 1.9384(4) -0.1437(4) 0.39305(8) 0.0573(7) Uani 1 1 d . . . . .
H19A H 2.068808 -0.167782 0.408680 0.069 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 0.0181 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
C22 O1 C27 105.50(13) . . ?
C17 C3 C18 121.02(15) . . ?
C20 C4 C6 122.01(16) . . ?
O2 C5 C18 118.45(15) . . ?
O2 C5 C6 119.13(15) . . ?
C18 C5 C6 122.38(14) . . ?
C7 C6 C4 119.96(15) . . ?
C7 C6 C5 117.54(14) . . ?
C4 C6 C5 122.15(15) . . ?
C12 C7 C6 118.83(15) . . ?
C9 C8 C17 117.82(15) . . ?
C9 C8 C11 119.29(15) . . ?
C17 C8 C11 122.78(15) . . ?
C15 C9 C8 121.42(15) . . ?
C21 C10 C16 121.19(16) . . ?
C14 C11 C8 126.37(17) . . ?
C7 C12 C22 118.95(15) . . ?
C7 C12 C13 135.32(16) . . ?
C22 C12 C13 105.55(14) . . ?
C25 C13 C27 119.10(16) . . ?
C25 C13 C12 135.34(16) . . ?
C27 C13 C12 105.47(15) . . ?
C11 C14 C16 126.59(17) . . ?
C9 C15 C18 120.39(15) . . ?
C30 C16 C10 117.27(16) . . ?
C30 C16 C14 118.84(16) . . ?
C10 C16 C14 123.65(16) . . ?
C3 C17 C8 120.80(15) . . ?
C15 C18 C3 118.49(15) . . ?
C15 C18 C5 124.27(15) . . ?
C3 C18 C5 117.06(14) . . ?
C26 N1 C29 122.37(15) . . ?
C26 N1 C23 116.99(14) . . ?
C29 N1 C23 118.98(14) . . ?
C22 C20 C4 116.26(15) . . ?
C10 C21 C26 120.90(16) . . ?
C20 C22 O1 124.43(15) . . ?
C20 C22 C12 123.93(15) . . ?
O1 C22 C12 111.59(15) . . ?
C35 C23 C34 120.53(19) . . ?
C35 C23 N1 119.72(18) . . ?
C34 C23 N1 119.76(18) . . ?
C27 C24 C33 116.03(17) . . ?
C28 C25 C13 118.47(17) . . ?
C31 C26 C21 118.52(16) . . ?
C31 C26 N1 122.39(16) . . ?
C21 C26 N1 119.07(16) . . ?
C24 C27 O1 124.42(16) . . ?
C24 C27 C13 123.69(17) . . ?
O1 C27 C13 111.86(15) . . ?
C25 C28 C33 121.16(18) . . ?
C36 C29 C32 118.70(18) . . ?
C36 C29 N1 120.67(18) . . ?
C32 C29 N1 120.61(16) . . ?
C31 C30 C16 121.86(17) . . ?
C30 C31 C26 120.20(16) . . ?
C39 C32 C29 120.32(19) . . ?
C24 C33 C28 121.55(17) . . ?
C19 C34 C23 119.0(2) . . ?
C38 C35 C23 119.5(2) . . ?
C29 C36 C37 120.4(2) . . ?
C2 C37 C36 120.7(2) . . ?
C1 C38 C35 120.4(2) . . ?
C2 C39 C32 120.6(2) . . ?
C37 C2 C39 119.3(2) . . ?
C38 C1 C19 120.0(2) . . ?
C34 C19 C1 120.6(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
O2 C5 1.224(2) . ?
O1 C22 1.382(2) . ?
O1 C27 1.385(2) . ?
C3 C17 1.375(2) . ?
C3 C18 1.403(2) . ?
C4 C20 1.389(2) . ?
C4 C6 1.406(2) . ?
C5 C18 1.493(2) . ?
C5 C6 1.495(2) . ?
C6 C7 1.401(2) . ?
C7 C12 1.390(2) . ?
C8 C9 1.398(2) . ?
C8 C17 1.403(2) . ?
C8 C11 1.463(2) . ?
C9 C15 1.385(2) . ?
C10 C21 1.380(2) . ?
C10 C16 1.399(3) . ?
C11 C14 1.334(2) . ?
C12 C22 1.401(2) . ?
C12 C13 1.455(2) . ?
C13 C25 1.387(2) . ?
C13 C27 1.395(2) . ?
C14 C16 1.461(2) . ?
C15 C18 1.390(2) . ?
C16 C30 1.398(2) . ?
N1 C26 1.414(2) . ?
N1 C29 1.416(2) . ?
N1 C23 1.427(2) . ?
C20 C22 1.376(2) . ?
C21 C26 1.399(2) . ?
C23 C35 1.385(3) . ?
C23 C34 1.386(3) . ?
C24 C27 1.383(2) . ?
C24 C33 1.387(3) . ?
C25 C28 1.384(3) . ?
C26 C31 1.389(3) . ?
C28 C33 1.395(3) . ?
C29 C36 1.389(3) . ?
C29 C32 1.392(3) . ?
C30 C31 1.385(2) . ?
C32 C39 1.386(3) . ?
C34 C19 1.383(3) . ?
C35 C38 1.385(3) . ?
C36 C37 1.390(3) . ?
C37 C2 1.373(4) . ?
C38 C1 1.367(4) . ?
C39 C2 1.383(3) . ?
C1 C19 1.385(4) . ?
