NO photoswitches: a single photoinduced linkage isomer in diamagnetic {MNO}<sup>8</sup> complexes.
Mikhailov, Artem A.; Gansmüller, Axel; Hasil, Asma; Pillet, Sébastien; Kostin, Gennadiy; Chastanet, Guillaume; Woike, Theo; Schaniel, Dominik; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4821–4831; doi:10.1039/d6dt00116e

data_7720637
_publ_section_title
;
 NO photoswitches: a single photoinduced linkage isomer in diamagnetic
 {MNO}<sup>8</sup> complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4821
_journal_page_last               4831
_journal_paper_doi               10.1039/d6dt00116e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H8 Co F12 N3 O3'
_chemical_formula_sum            'C18 H8 Co F12 N3 O3'
_chemical_formula_weight         601.20
_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   geom
_audit_creation_date             2025-05-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.496(3)
_cell_angle_beta                 90.168(3)
_cell_angle_gamma                93.578(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5175(3)
_cell_length_b                   8.8128(4)
_cell_length_c                   13.3093(5)
_cell_measurement_reflns_used    10378
_cell_measurement_temperature    5.0
_cell_measurement_theta_max      32.6760
_cell_measurement_theta_min      2.2700
_cell_volume                     993.99(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      5.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_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    -43.00  56.00   1.00   15.00    --  -18.60  37.00  30.00   99
  2  \w    -10.00  93.00   1.00   15.00    --   19.85  67.00 -91.47  103
  3  \w     -8.00  93.00   1.00   15.00    --   19.85  57.00 -30.00  101
  4  \w     -4.00  94.00   1.00   15.00    --   19.85  37.00 120.00   98
  5  \w     -8.00  93.00   1.00   15.00    --   19.85  57.00-180.00  101
  6  \w    -11.00  94.00   1.00   15.00    --   19.85  70.00  82.69  105
  7  \w    -50.00  48.00   1.00   15.00    --  -18.60  70.00 166.97   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0480834000
_diffrn_orient_matrix_UB_12      -0.0461041000
_diffrn_orient_matrix_UB_13      0.0268422000
_diffrn_orient_matrix_UB_21      0.0450610000
_diffrn_orient_matrix_UB_22      -0.0149586000
_diffrn_orient_matrix_UB_23      -0.0439968000
_diffrn_orient_matrix_UB_31      0.0511854000
_diffrn_orient_matrix_UB_32      0.0647643000
_diffrn_orient_matrix_UB_33      0.0142028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.865
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0185P)^2^+3.5510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5698
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00116e2.cif
_cod_data_source_block           exp_1775
_cod_depositor_comments
'Adding full bibliography for 7720636--7720637.cif.'
_cod_original_cell_volume        993.98(7)
_cod_database_code               7720637
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18H8CoF12N3O3
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.720
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Restrained distances
 Co1-N1
 1.83 with sigma of 0.002
 O1-N1
 1.161 with sigma of 0.002
 Co1-O1
 2.636 with sigma of 0.004
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uanis(N1) = Uanis(O1A)
Uanis(O1) = Uanis(N1A)
3. Others
 Sof(N1A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(N1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C11(H11), C12(H12), C15(H15), C8(H8), C7(H7), C9(H9)
;
_shelx_res_checksum              91028
_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 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.737