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

data_1570804
_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_absolute_configuration unk
_chemical_formula_moiety         'C17 H11 N3 O3'
_chemical_formula_sum            'C17 H11 N3 O3'
_chemical_formula_weight         305.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-02
_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                 94.161(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9819(3)
_cell_length_b                   14.7672(9)
_cell_length_c                   11.4435(8)
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.6710
_cell_measurement_theta_min      3.3480
_cell_volume                     671.12(8)
_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_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6959
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.121
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       granular
_exptl_crystal_F_000             316
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.5(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0653
_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^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.619
_reflns_number_gt                1921
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05879d2.cif
_cod_data_source_block           E-1
_cod_depositor_comments
'Adding full bibliography for 1570804--1570808.cif.'
_cod_database_code               1570804
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_olex2_submission_special_instructions 'No special instructions were received'