An optically reversible room-temperature solid-state cobalt(<scp>iii</scp>) photoswitch based on nitro-to-nitrito linkage isomerism
Deresz, Krystyna A.; Kamiński, Radosław; Kutniewska, Sylwia E.; Krówczyński, Adam; Schaniel, Dominik; Jarzembska, Katarzyna N.; Chemical Communications 58 (2022) 13439–13442; doi:10.1039/d2cc05134f

data_7131035
_publ_section_title
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 An optically reversible room-temperature solid-state
 cobalt(<scp>iii</scp>) photoswitch based on nitro-to-nitrito linkage
 isomerism
;
_journal_issue                   97
_journal_name_full               'Chemical Communications'
_journal_page_first              13439
_journal_page_last               13442
_journal_paper_doi               10.1039/d2cc05134f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C40 H46 Ag B F4 N4'
_chemical_formula_weight         777.49
_chemical_name_common            210610_FAK_KRD452
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.068(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.707(3)
_cell_length_b                   17.219(3)
_cell_length_c                   14.288(3)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.9443
_cell_measurement_theta_min      2.8228
_cell_volume                     3942.2(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'publCIF, Diamond 3.2k'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest Eco'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66538
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.21
_diffrn_source                   Mo
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'sealed tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'lustrous orange'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.923
_refine_diff_density_min         -0.917
_refine_ls_abs_structure_details
;

Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0929P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5364
_reflns_number_total             7194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05134f2.cif
_cod_data_source_block           210610_FAK_KRD452
_cod_database_code               7131035
_shelx_res_checksum              49607
_shelx_hkl_checksum              82012
_publcif_funding_html
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