All-visible-light-driven stiff-stilbene photoswitches.
Xu, Fan; Sheng, Jinyu; Stindt, Charlotte N.; Crespi, Stefano; Danowski, Wojciech; Hilbers, Michiel F.; Buma, Wybren Jan; Feringa, Ben L.; Chemical science 15 (2024) 6763–6769; doi:10.1039/d4sc00983e

data_1571305
_publ_section_title
;
 All-visible-light-driven stiff-stilbene photoswitches.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6763
_journal_page_last               6769
_journal_paper_doi               10.1039/d4sc00983e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H28 O2'
_chemical_formula_sum            'C24 H28 O2'
_chemical_formula_weight         348.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.079(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.361(4)
_cell_length_b                   20.063(7)
_cell_length_c                   9.862(4)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.50
_cell_volume                     2019.0(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_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  0.1198
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55231
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.643
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.6699
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.8521.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 1509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0371P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4051
_reflns_number_total             5625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00983e2.cif
_cod_data_source_block           mo_cns_js_186_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571305--1571307.cif.'
_cod_original_cell_volume        2019.1(13)
_cod_database_code               1571305
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00N,H00O), C00N(H00U,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00G), C00L(H00S), C00M(H00T), C00O(H00W), C00P(H00X)
2.c Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C009(H00D,H00E,H00F), C00B(H00H,H00I,H00J), C00D(H00K,
 H00L,H00M), C00G(H00P,H00Q,H00R), C00Q(H00Y,H,HA)
;
_shelx_res_checksum              92806
_olex2_submission_special_instructions 'No special instructions were received'