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

data_1570807
_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 H20 Co N6 O6, H2 O'
_chemical_formula_sum            'C34 H22 Co N6 O7'
_chemical_formula_weight         685.50
_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                97.249(2)
_cell_angle_beta                 95.452(2)
_cell_angle_gamma                92.065(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3354(4)
_cell_length_b                   10.6777(4)
_cell_length_c                   13.1615(3)
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.6710
_cell_measurement_theta_min      3.3480
_cell_volume                     1432.66(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, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.375
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    3.640
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       granular
_exptl_crystal_F_000             702
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0579
_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^)+(0.0844P)^2^+0.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5375
_reflns_number_total             6332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05879d2.cif
_cod_data_source_block           E-1-Co2
_cod_depositor_comments
'Adding full bibliography for 1570804--1570808.cif.'
_cod_original_cell_volume        1432.65(8)
_cod_database_code               1570807
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 O48-H48A = O48-H48B
 0.87 with sigma of 0.02
 H48A-H48B
 1.38 with sigma of 0.04
2. Rigid bond restraints
 C46, O47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C11(H11), C42(H42), C46(H46), C33(H33), C19(H19), C17(H17),
 C41(H41), C30(H30), C5(H5), C18(H18), C10(H10), C23(H23), C6(H6), C29(H29),
 C28(H28), C32(H32), C40(H40), C7(H7), C9(H9)
;
_shelx_res_checksum              824
_olex2_submission_special_instructions 'No special instructions were received'