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

data_1570806
_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         'C34 H22 N6 O7 Zn, H2 O'
_chemical_formula_sum            'C34 H24 N6 O8 Zn'
_chemical_formula_weight         709.96
_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   mixed
_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                80.434(3)
_cell_angle_beta                 78.161(3)
_cell_angle_gamma                81.361(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4257(2)
_cell_length_b                   13.6826(4)
_cell_length_c                   15.0095(5)
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0770
_cell_measurement_theta_min      2.6260
_cell_volume                     1461.12(8)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.973
_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     31.00  83.00   0.50    0.10    --   76.11 -77.00-150.00  104
  2  \w     18.00  49.00   0.50    0.10    --   76.11 -69.00  -1.00   62
  3  \w     67.00 102.00   0.50    0.10    --   76.11 -69.00  -1.00   70
  4  \w      4.00  96.00   0.50    0.10    --   76.11 -57.00-150.00  184
  5  \w     87.00 143.00   0.50    0.10    --   76.11 125.00  60.00  112
  6  \w     70.00 144.00   0.50    0.10    --   76.11  69.00 131.00  148
  7  \w      2.00  69.00   0.50    0.10    --   76.11 -38.00  30.00  134
  8  \w      1.00  54.00   0.50    0.10    --   76.11 -38.00   0.00  106
  9  \w     23.00  51.00   0.50    0.10    --   76.11-125.00-120.00   56
 10  \w     61.00  86.00   0.50    0.10    --   76.11-125.00-120.00   50
 11  \w      3.00  91.00   0.50    0.10    --   76.11 -99.00-150.00  176
 12  \w     22.00 112.00   0.50    0.10    --   76.11-125.00   0.00  180
 13  \w      1.00  62.00   0.50    0.05    --   -0.94  69.00 131.00  122
 14  \w    -45.00 -11.00   0.50    0.10    --  -77.99  69.00 131.00   68
 15  \w   -100.00 -73.00   0.50    0.10    --  -77.99  69.00 131.00   54
 16  \w    -48.00 -20.00   0.50    0.10    --  -77.99  38.00 -90.00   56
 17  \w    -47.00 -22.00   0.50    0.10    --  -77.99 125.00 -30.00   50
 18  \w   -105.00 -56.00   0.50    0.10    --  -77.99 125.00 -30.00   98
 19  \w   -106.00 -49.00   0.50    0.10    --  -77.99 125.00 120.00  114
 20  \w      4.00  37.00   0.50    0.05    --   -0.94 -99.00-150.00   66
 21  \w     -5.00  39.00   0.50    0.05    --   -0.94 -99.00  30.00   88
 22  \w    -70.00  -6.00   0.50    0.05    --   -0.94 -69.00  -1.00  128
 23  \w   -132.00 -92.00   0.50    0.10    --  -77.99 -99.00 120.00   80
 24  \w   -142.00 -52.00   0.50    0.10    --  -77.99 -69.00  -1.00  180
 25  \w   -152.00 -80.00   0.50    0.10    --  -77.99-125.00 -30.00  144
;
_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      -0.1107642000
_diffrn_orient_matrix_UB_12      0.0799207000
_diffrn_orient_matrix_UB_13      -0.0300216000
_diffrn_orient_matrix_UB_21      -0.0292460000
_diffrn_orient_matrix_UB_22      -0.0483616000
_diffrn_orient_matrix_UB_23      -0.0653508000
_diffrn_orient_matrix_UB_31      -0.1460443000
_diffrn_orient_matrix_UB_32      -0.0356422000
_diffrn_orient_matrix_UB_33      0.0574846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.278
_diffrn_reflns_theta_min         2.641
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80537
_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    1.614
_exptl_crystal_description       layer
_exptl_crystal_F_000             728
_refine_diff_density_max         0.512
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+1.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             6485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05879d2.cif
_cod_data_source_block           E-1-Zn2
_cod_depositor_comments
'Adding full bibliography for 1570804--1570808.cif.'
_cod_database_code               1570806
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Zn'
_diffrn_oxdiff_digest_frames
;
01bb958acd45977a77136a45695070bba6026309d3f
;
_diffrn_oxdiff_digest_hkl
;
01b7504edcef62721e4bde0dfd04ee098628bf
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Restrained distances
 O25-H25A = O25-H25B
 0.87 with sigma of 0.02
 H25A-H25B
 1.38 with sigma of 0.04
 Zn1-H25A \\sim Zn1-H25B
 with sigma of 0.02
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C17(H17), C23(H23), C41(H41), C8(H8), C39(H39), C15(H15), C4(H4),
 C6(H6), C35(H35), C16(H16), C33(H33), C29(H29), C31(H31), C10(H10), C30(H30),
 C34(H34), C47(H47), C5(H5), C9(H9)
;
_shelx_res_checksum              58060
_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.748