Effect of cis/trans isomerization on the photochromic performances of triphenylethylene
Li, Zhuo-Cheng; Cui, Hao; Xu, Su-Hang; Zhang, Zi-Hang; Liang, Zuo-Qin; Ye, Chang-Qing; Wang, Xiao-Mei; New Journal of Chemistry 48 (2024) 12834–12840; doi:10.1039/D4NJ02060J

data_7063287
_publ_section_title
;
 Effect of cis/trans isomerization on the photochromic performances of
 triphenylethylene
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12834
_journal_page_last               12840
_journal_paper_doi               10.1039/D4NJ02060J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '2(C20 H15 Br)'
_chemical_formula_sum            'C40 H30 Br2'
_chemical_formula_weight         670.46
_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             2022-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.298(5)
_cell_angle_beta                 72.889(4)
_cell_angle_gamma                70.044(3)
_cell_formula_units_Z            2
_cell_length_a                   9.380(2)
_cell_length_b                   12.428(4)
_cell_length_c                   15.481(4)
_cell_measurement_reflns_used    2410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.36
_cell_volume                     1579.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14415
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         2.013
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0615
_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/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3028
_reflns_number_total             7197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02060j2.cif
_cod_data_source_block           lc1_a
_cod_depositor_comments
'Adding full bibliography for 7063285--7063288.cif.'
_cod_original_cell_volume        1579.2(8)
_cod_database_code               7063287
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.078) H3(0.071) H6(0.085) H8(0.089) H9(0.102) H10(0.105)
 H12(0.078) H13(0.109) H14(0.127) H15(0.112) H16(0.095) H17(0.093) H18(0.077)
 H19(0.076) H20(0.078) H22(0.085) H23(0.087) H26(0.088) H28(0.091) H29(0.115)
 H30(0.118) H31(0.087) H32(0.079) H34(0.084) H35(0.103) H36(0.109) H37(0.105)
 H38(0.09) H39(0.132) H40(0.109)
 Fixed X: H2(0.374387) H3(0.374623) H6(0.205706) H8(0.30024) H9(0.258913)
 H10(0.11962) H12(0.296466) H13(0.344176) H14(0.264864) H15(0.142409)
 H16(0.097912) H17(-0.000978) H18(0.028473) H19(-0.025612) H20(-0.025061)
 H22(0.914649) H23(0.877025) H26(0.66083) H28(0.560353) H29(0.542575)
 H30(0.629322) H31(0.494976) H32(0.525663) H34(0.794787) H35(0.821935)
 H36(0.702196) H37(0.564528) H38(0.536591) H39(0.732253) H40(0.746815)
 Fixed Y: H2(0.067636) H3(0.204595) H6(0.420419) H8(0.560933) H9(0.688625)
 H10(0.659513) H12(0.057246) H13(-0.033885) H14(0.081128) H15(0.277987)
 H16(0.360426) H17(0.515453) H18(0.389551) H19(0.165446) H20(0.031553)
 H22(0.136087) H23(0.289154) H26(0.569763) H28(0.298897) H29(0.170282)
 H30(0.185416) H31(0.461699) H32(0.308296) H34(0.536426) H35(0.703386)
 H36(0.885043) H37(0.897837) H38(0.730034) H39(0.339416) H40(0.473273)
 Fixed Z: H2(0.21) H3(0.283108) H6(0.4355) H8(0.300926) H9(0.160278)
 H10(0.077621) H12(0.512535) H13(0.661111) H14(0.771799) H15(0.731267)
 H16(0.5891) H17(0.136035) H18(0.273703) H19(0.453643) H20(0.378282)
 H22(0.15052) H23(0.216193) H26(0.297846) H28(0.345892) H29(0.482753)
 H30(0.602965) H31(0.118304) H32(0.054068) H34(0.028263) H35(-0.080274) H36(-
 0.045989) H37(0.100516) H38(0.212586) H39(0.580116) H40(0.437512)
;
_shelx_res_checksum              50441
_shelx_hkl_checksum              11355
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'