Light-induced spin-state switching in Fe(II) spin-crossover complexes with thiazole-based chelating ligands.
Jo, Minyoung; Amanyazova, Botagoz; Yergeshbayeva, Sandugash; Gakiya-Teruya, Miguel; Üngör, Ökten; Lopez Rivera, Paola; Jen, Natalie; Lukyanenko, Evgeny; Kurkin, Alexander V.; Erkasov, Rakhmetulla; Meisel, Mark W.; Hauser, Andreas; Chakraborty, Pradip; Shatruk, Michael; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10511–10520; doi:10.1039/d4dt00308j

data_7716207
_publ_section_title
;
 Light-induced spin-state switching in Fe(II) spin-crossover complexes
 with thiazole-based chelating ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10511
_journal_page_last               10520
_journal_paper_doi               10.1039/d4dt00308j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 2(Cl O4)'
_chemical_formula_sum            'C18 H12 Cl2 Fe N6 O8 S6'
_chemical_formula_weight         759.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2500(3)
_cell_length_b                   9.8245(2)
_cell_length_c                   16.8597(3)
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    300.5(8)
_cell_measurement_theta_max      75.2250
_cell_measurement_theta_min      5.2460
_cell_volume                     2746.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.5(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_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     88.00 115.20   0.40    1.10    --   47.45  57.00   0.00   68
  2  \w    114.00 152.00   0.40    1.10    --  105.24 102.00 -85.00   95
  3  \w    138.00 173.20   0.40    1.10    --  105.24  30.00  90.00   88
  4  \w     99.00 131.40   0.40    1.10    --  105.24  30.00  90.00   81
  5  \w    -52.00 -26.00   0.40    1.10    --  -86.25  61.00 120.00   65
  6  \w    -49.00 -23.00   0.40    1.10    --  -86.25   0.00 120.00   65
  7  \w    -44.00 -18.00   0.40    1.10    --  -86.25   0.00  90.00   65
  8  \w      2.00  27.20   0.40    1.10    --  -47.45  19.00   0.00   63
  9  \w      1.00  27.00   0.40    1.10    --  -47.45  19.00 -30.00   65
 10  \w      1.00  25.80   0.40    1.10    --  -47.45  19.00  60.00   62
 11  \w     15.00  53.00   0.40    1.10    --   47.45-102.00 171.00   95
 12  \w     62.00 100.00   0.40    1.10    --  105.24-102.00 171.00   95
 13  \w      1.00  27.00   0.40    1.10    --  -47.45  19.00-120.00   65
 14  \w    -78.00 -24.80   0.40    1.10    --  -47.45 102.00 -85.00  133
 15  \w    -66.00 -18.00   0.40    1.10    --  -86.25 102.00 -85.00  120
 16  \w    -17.00  11.00   0.40    1.10    --  -47.45 102.00 -85.00   70
 17  \w     40.00  68.00   0.40    1.10    --  105.24 -45.00 -30.00   70
 18  \w     62.00  87.20   0.40    1.10    --  105.24 -61.00-150.00   63
 19  \w     36.00  87.20   0.40    1.10    --  105.24 -61.00-180.00  128
 20  \w     36.00  66.00   0.40    1.10    --  105.24 -45.00-180.00   75
 21  \w     34.00  62.00   0.40    1.10    --  105.24 -45.00-150.00   70
 22  \w     33.00  60.20   0.40    1.10    --  105.24 -77.00-180.00   68
 23  \w     83.00 126.20   0.40    1.10    --  105.24 -77.00-180.00  108
 24  \w     34.00  67.20   0.40    1.10    --  105.24 -45.00 -60.00   83
 25  \w     41.00  67.00   0.40    1.10    --  105.24 -45.00   0.00   65
 26  \w     37.00  68.20   0.40    1.10    --  105.24 -45.00  60.00   78
 27  \w     35.00  61.80   0.40    1.10    --  105.24 -45.00 120.00   67
 28  \w   -120.00 -88.00   0.40    1.10    --  -47.45 -57.00-150.00   80
 29  \w   -120.00 -94.00   0.40    1.10    --  -47.45-125.00-120.00   65
 30  \w   -139.00-113.80   0.40    1.10    --  -86.25-102.00 171.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0665415000
_diffrn_orient_matrix_UB_12      0.1090023000
_diffrn_orient_matrix_UB_13      0.0240318000
_diffrn_orient_matrix_UB_21      -0.0569038000
_diffrn_orient_matrix_UB_22      0.1044830000
_diffrn_orient_matrix_UB_23      -0.0548775000
_diffrn_orient_matrix_UB_31      -0.0310486000
_diffrn_orient_matrix_UB_32      0.0423110000
_diffrn_orient_matrix_UB_33      0.0737883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9008
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.283
_diffrn_reflns_theta_min         5.233
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0640P)^2^+2.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00308j2.cif
_cod_data_source_block           str1-300K
_cod_depositor_comments
'Adding full bibliography for 7716207--7716213.cif.'
_cod_database_code               7716207
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Fe C18 N6 H24 S6 Cl2 O8'
_shelx_estimated_absorpt_t_max   0.336
_shelx_estimated_absorpt_t_min   0.182
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9)
;
_shelx_res_checksum              28503
_shelx_hkl_checksum              75356
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.592