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_7716209
_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, C H4 O, 2(Cl O4)'
_chemical_formula_sum            'C19 H16 Cl2 Fe N6 O9 S6'
_chemical_formula_weight         791.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7737(2)
_cell_length_b                   22.8666(4)
_cell_length_c                   13.2827(3)
_cell_measurement_reflns_used    29309
_cell_measurement_temperature    300.00(13)
_cell_measurement_theta_max      32.7880
_cell_measurement_theta_min      3.3880
_cell_volume                     2968.44(10)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      300.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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    -39.00  38.00   0.50    6.25    --   15.60 -79.00-111.00  154
  2  \w    -41.00   6.00   0.50    6.25    --  -15.91 -79.00-111.00   94
  3  \w    -33.00  20.00   0.50    6.25    --  -15.91  79.00  12.00  106
  4  \w     -2.00  25.00   0.50    6.25    --   15.60  77.00-180.00   54
  5  \w     46.00  91.00   0.50    6.25    --   15.60-178.00-150.00   90
  6  \w    -25.00  38.00   0.50    6.25    --   15.60 -77.00 150.00  126
  7  \w      7.00  59.00   0.50    6.25    --   15.60  57.00  90.00  104
  8  \w     66.00  91.00   0.50    6.25    --   15.60-178.00-120.00   50
  9  \w     56.00  83.00   0.50    6.25    --   15.60 178.00   0.00   54
 10  \w     59.00  86.00   0.50    6.25    --   15.60 178.00  90.00   54
 11  \w     -3.00  59.00   0.50    6.25    --   15.60  57.00   0.00  124
 12  \w     49.00  75.00   0.50    6.25    --   15.60 178.00 -60.00   52
 13  \w     -7.00  19.00   0.50    6.25    --   15.60 -99.00   0.00   52
 14  \w    -18.00   7.00   0.50    6.25    --  -15.91 -77.00 120.00   50
 15  \w    -54.00  -8.00   0.50    6.25    --  -15.91 -57.00  60.00   92
;
_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      0.0408334000
_diffrn_orient_matrix_UB_12      0.0172641000
_diffrn_orient_matrix_UB_13      -0.0323507000
_diffrn_orient_matrix_UB_21      0.0549780000
_diffrn_orient_matrix_UB_22      -0.0199374000
_diffrn_orient_matrix_UB_23      0.0063560000
_diffrn_orient_matrix_UB_31      -0.0239997000
_diffrn_orient_matrix_UB_32      -0.0163260000
_diffrn_orient_matrix_UB_33      -0.0420206000
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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            'clear light red'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.206
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0516P)^2^+1.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6135
_reflns_number_total             7351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00308j2.cif
_cod_data_source_block           str2-300K
_cod_depositor_comments
'Adding full bibliography for 7716207--7716213.cif.'
_cod_database_code               7716209
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         FeC19H16S6N6Cl2O8
_chemical_oxdiff_usercomment     300K
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.628
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1M-O1M
 1.43 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18)
3.b Tetrahedral OH refined with riding coordinates:
 O1M(H1M)
3.c Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
;
_shelx_res_checksum              55997
_shelx_hkl_checksum              96923
_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.634