Multiple control of azoquinoline based molecular photoswitches.
Lv, Youming; Ye, Hebo; You, Lei; Chemical science 15 (2024) 3290–3299; doi:10.1039/d3sc05879d

data_1570808
_publ_section_title
;
 Multiple control of azoquinoline based molecular photoswitches.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3290
_journal_page_last               3299
_journal_paper_doi               10.1039/d3sc05879d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C16 H11 N3 O2'
_chemical_formula_sum            'C16 H11 N3 O2'
_chemical_formula_weight         277.28
_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     dual
_audit_creation_date             2023-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.316(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9630(6)
_cell_length_b                   12.2129(10)
_cell_length_c                   15.0009(12)
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      59.7020
_cell_measurement_theta_min      4.0150
_cell_volume                     1262.24(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -78.00 -11.00   0.50    0.07    --  -78.14  89.00  66.00  134
  2  \w     -2.00  23.00   0.50    0.05    --   -1.41  89.00  66.00   50
  3  \w     59.00 108.00   0.50    0.07    --   75.32  77.00 150.00   98
  4  \w     81.00 129.00   0.50    0.07    --   75.32  89.00  66.00   96
  5  \w     94.00 148.00   0.50    0.07    --   75.32 125.00-120.00  108
  6  \w    -31.00  -4.00   0.50    0.07    --  -78.14  77.00-120.00   54
  7  \w    -87.00 -41.00   0.50    0.07    --  -78.14  77.00-120.00   92
  8  \w    -54.00  -1.00   0.50    0.07    --  -78.14  38.00 -90.00  106
  9  \w    -36.00  22.00   0.50    0.05    --   -1.41 -89.00 -49.00  116
 10  \w     -6.00  29.00   0.50    0.05    --   -1.41 -99.00  60.00   70
 11  \w     25.00 108.00   0.50    0.07    --   75.32-125.00 -30.00  166
 12  \w     67.00 111.00   0.50    0.07    --   75.32-125.00 -90.00   88
 13  \w     46.00  87.00   0.50    0.07    --   75.32-125.00-180.00   82
 14  \w     -8.00  31.00   0.50    0.05    --   -1.41 -99.00-180.00   78
 15  \w     25.00  89.00   0.50    0.07    --   75.32 -89.00 -49.00  128
 16  \w     21.00  60.00   0.50    0.07    --   75.32 -38.00 -60.00   78
 17  \w     21.00 110.00   0.50    0.07    --   75.32-125.00 120.00  178
 18  \w      2.00  70.00   0.50    0.07    --   75.32 -38.00   0.00  136
 19  \w    -11.00  22.00   0.50    0.05    --   -1.41 -57.00  90.00   66
 20  \w    -73.00 -30.00   0.50    0.05    --   -1.41 -57.00  90.00   86
 21  \w   -150.00 -56.00   0.50    0.07    --  -78.14 -57.00   0.00  188
 22  \w   -112.00 -81.00   0.50    0.07    --  -78.14 -89.00 -49.00   62
 23  \w   -149.00-124.00   0.50    0.07    --  -78.14-125.00  90.00   50
 24  \w   -121.00 -93.00   0.50    0.07    --  -78.14-125.00  90.00   56
 25  \w   -145.00 -96.00   0.50    0.07    --  -78.14 -99.00  60.00   98
 26  \w   -133.00-108.00   0.50    0.07    --  -78.14-125.00-150.00   50
 27  \w   -140.00 -95.00   0.50    0.07    --  -78.14 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0797550000
_diffrn_orient_matrix_UB_12      0.0368223000
_diffrn_orient_matrix_UB_13      0.0809393000
_diffrn_orient_matrix_UB_21      0.1098266000
_diffrn_orient_matrix_UB_22      -0.0902844000
_diffrn_orient_matrix_UB_23      0.0121205000
_diffrn_orient_matrix_UB_31      0.1394092000
_diffrn_orient_matrix_UB_32      0.0500180000
_diffrn_orient_matrix_UB_33      -0.0378467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.536
_diffrn_reflns_theta_min         4.075
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0869P)^2^+0.8999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2388
_reflns_number_total             2812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05879d2.cif
_cod_data_source_block           E-2
_cod_depositor_comments
'Adding full bibliography for 1570804--1570808.cif.'
_cod_database_code               1570808
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
1.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.774
_oxdiff_exptl_absorpt_empirical_full_min 0.420