Photo-induced valence tautomerism and polarization switching in mononuclear cobalt complexes with an enantiopure chiral ligand.
Xu, Wen-Huang; Huang, Yu-Bo; Zheng, Wen-Wei; Su, Sheng-Qun; Kanegawa, Shinji; Wu, Shu-Qi; Sato, Osamu; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2512–2516; doi:10.1039/d3dt03915c

data_7714870
_publ_section_title
;
 Photo-induced valence tautomerism and polarization switching in
 mononuclear cobalt complexes with an enantiopure chiral ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2512
_journal_page_last               2516
_journal_paper_doi               10.1039/d3dt03915c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H44 Co N4 O2, As F6, 0.5(C2 O)'
_chemical_formula_sum            'C31 H47 As Co F6 N4 O2.5'
_chemical_formula_weight         763.57
_chemical_name_systematic        Co(SS-cth)(phendiox)AsF6_300K
_chemical_properties_physical    Air-sensitive
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7992(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57345(16)
_cell_length_b                   12.02833(19)
_cell_length_c                   30.3122(4)
_cell_measurement_reflns_used    23738
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.3540
_cell_measurement_theta_min      1.5420
_cell_volume                     3486.36(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41195
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            184660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        14.310
_diffrn_reflns_theta_max         21.654
_diffrn_reflns_theta_min         1.492
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       thin
_exptl_crystal_F_000             1580
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 6363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         35329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0802
_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^)+(0.0689P)^2^+0.9553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                19030
_reflns_number_total             35329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03915c2.cif
_cod_data_source_block           CoSScthphendioxAsF6_300K
_cod_depositor_comments
;
Adding full bibliography for 7714870--7714871.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H94 As2 Co2 F12 N8 O5'
_cod_original_formula_weight         1527.15
_cod_original_formula_moiety         '2(C30 H44 Co N4 O2), 2(As F6), C2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3486.37(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714870
_shelxl_version_number           2014/6
_shelx_res_checksum              67541
_shelx_hkl_checksum              61643