Triple-chromic (photo-, thermo-, and mechano-chromic) metal complexes containing <i>N</i>-salicylideneaminopyridine ligands.
Sugiyama, Haruki; Arita, Atsuko; Sekine, Akiko; Uekusa, Hidehiro; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5668–5674; doi:10.1039/d4dt01755b

data_7717988
_publ_section_title
;
 Triple-chromic (photo-, thermo-, and mechano-chromic) metal complexes
 containing <i>N</i>-salicylideneaminopyridine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5668
_journal_page_last               5674
_journal_paper_doi               10.1039/d4dt01755b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C82 H104 Co N10 O4 S2'
_chemical_formula_sum            'C82 H104 Co N10 O4 S2'
_chemical_formula_weight         1416.80
_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             2021-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.2182(10)
_cell_length_b                   16.1188(3)
_cell_length_c                   12.9084(2)
_cell_measurement_reflns_used    16901
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.3290
_cell_measurement_theta_min      2.9100
_cell_volume                     8126.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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      93
_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 0.970
_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     99.00 172.00   0.50    1.11    --  108.75  30.00-150.00  146
  2  \w    135.00 178.00   0.50    1.11    --  108.75  61.00 -90.00   86
  3  \w     86.00 119.00   0.50    1.11    --  108.75  61.00 -90.00   66
  4  \w     86.00 112.00   0.50    1.11    --  108.75  30.00  60.00   52
  5  \w    127.00 175.00   0.50    1.11    --  108.75  30.00  60.00   96
  6  \w      1.00  27.00   0.50    0.28    --  -41.93  19.00 -60.00   52
  7  \w     -5.00  37.00   0.50    0.28    --  -41.93  19.00  90.00   84
  8  \w      6.00  31.00   0.50    0.28    --  -41.93  19.00-120.00   50
  9  \w      7.00  39.00   0.50    0.28    --  -41.93  19.00-150.00   64
 10  \w     90.00 163.00   0.50    1.11    --  108.75 107.00 115.00  146
 11  \w    148.00 178.00   0.50    1.11    --  108.75 125.00  60.00   60
 12  \w     81.00 138.00   0.50    1.11    --  108.75 125.00  60.00  114
 13  \w     35.00  71.00   0.50    1.11    --  108.75 -61.00  60.00   72
 14  \w     37.00  74.00   0.50    1.11    --  108.75 -61.00  30.00   74
 15  \w     39.00  71.00   0.50    1.11    --  108.75 -77.00   0.00   64
 16  \w     75.00 137.00   0.50    1.11    --  108.75 -77.00   0.00  124
 17  \w     38.00  66.00   0.50    1.11    --  108.75 -61.00-150.00   56
 18  \w    -35.00  43.00   0.50    0.28    --   41.93 -37.00 -90.00  156
 19  \w     35.00  71.00   0.50    1.11    --  108.75 -61.00  90.00   72
 20  \w     36.00  84.00   0.50    1.11    --  108.75 -94.00 150.00   96
 21  \w     80.00 106.00   0.50    1.11    --  108.75-125.00  90.00   52
 22  \w     67.00 106.00   0.50    1.11    --  108.75-107.00  17.00   78
 23  \w     10.00  56.00   0.50    0.28    --   41.93-107.00  17.00   92
 24  \w    -68.00 -39.00   0.50    1.11    -- -102.00  61.00-120.00   58
 25  \w    -81.00  -6.00   0.50    0.28    --  -41.93 107.00 115.00  150
 26  \w   -104.00 -78.00   0.50    1.11    -- -102.00 107.00 115.00   52
 27  \w    -69.00 -30.00   0.50    1.11    -- -102.00  61.00 -30.00   78
 28  \w   -120.00 -95.00   0.50    1.11    -- -102.00-107.00  17.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0363858000
_diffrn_orient_matrix_UB_12      0.0367085000
_diffrn_orient_matrix_UB_13      -0.0044175000
_diffrn_orient_matrix_UB_21      0.0141008000
_diffrn_orient_matrix_UB_22      0.0852809000
_diffrn_orient_matrix_UB_23      -0.0293761000
_diffrn_orient_matrix_UB_31      -0.0058531000
_diffrn_orient_matrix_UB_32      -0.0227997000
_diffrn_orient_matrix_UB_33      -0.1159819000
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.172
_diffrn_reflns_theta_min         2.966
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0532P)^2^+12.8044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7884
_reflns_number_total             8259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01755b2.cif
_cod_data_source_block           co35tbusap
_cod_depositor_comments
'Adding full bibliography for 7717985--7717988.cif.'
_cod_database_code               7717988
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S Co '
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.717
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C24(H24),
 C26(H26), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33)
2.b Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C)
;
_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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.808