Azophotoswitches containing thiazole, isothiazole, thiadiazole, and isothiadiazole.
Cheruthu, Nusaiba Madappuram; Hashim, P. K.; Sahu, Saugata; Takahashi, Kiyonori; Nakamura, Takayoshi; Mitomo, Hideyuki; Ijiro, Kuniharu; Tamaoki, Nobuyuki; Organic & biomolecular chemistry 23 (2024) 207–212; doi:10.1039/d4ob01573h

data_7160211
_publ_section_title
;
 Azophotoswitches containing thiazole, isothiazole, thiadiazole, and
 isothiadiazole.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              207
_journal_page_last               212
_journal_paper_doi               10.1039/d4ob01573h
_journal_volume                  23
_journal_year                    2024
_chemical_formula_moiety         'C4 H2 N6 S2'
_chemical_formula_sum            'C4 H2 N6 S2'
_chemical_formula_weight         198.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.154(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4717(3)
_cell_length_b                   9.3558(5)
_cell_length_c                   7.3148(4)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    98.8(6)
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      3.5250
_cell_volume                     372.95(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      98.8(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     -7.00  64.00   0.50    0.24    --    5.68  35.00  30.00  142
  2  \w    -32.00  15.00   0.50    0.24    --    5.68 -35.00-126.00   94
  3  \w    -66.00 -40.00   0.50    0.24    --    5.68 -37.00-180.00   52
  4  \w    -19.00  18.00   0.50    0.24    --    5.68 -37.00-180.00   74
  5  \w    -14.00  36.00   0.50    0.24    --    5.68 -99.00-180.00  100
  6  \w    -61.00 -35.00   0.50    0.05    --   -5.53 -35.00-126.00   52
  7  \w      1.00  48.00   0.50    0.05    --   -5.53  35.00  30.00   94
  8  \w    -10.00  24.00   0.50    0.05    --   -5.53 -99.00 -90.00   68
  9  \w    -18.00   7.00   0.50    0.05    --   -5.53 -99.00-120.00   50
 10  \w     -6.00  26.00   0.50    0.05    --   -5.53 -99.00 150.00   64
 11  \w     52.00  79.00   0.50    0.05    --    5.84  37.00 150.00   54
 12  \w      0.00  47.00   0.50    0.05    --    5.84  37.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0972462000
_diffrn_orient_matrix_UB_12      0.0227044000
_diffrn_orient_matrix_UB_13      0.0641433000
_diffrn_orient_matrix_UB_21      -0.0657011000
_diffrn_orient_matrix_UB_22      -0.0248910000
_diffrn_orient_matrix_UB_23      0.0729515000
_diffrn_orient_matrix_UB_31      0.0565317000
_diffrn_orient_matrix_UB_32      -0.0679188000
_diffrn_orient_matrix_UB_33      -0.0052798000
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.544
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0295P)^2^+0.0164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                683
_reflns_number_total             756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01573h2.cif
_cod_data_source_block           exp_2589_auto
_cod_depositor_comments
'Adding full bibliography for 7160210--7160217.cif.'
_cod_database_code               7160211
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C4H2N8S2
_chemical_oxdiff_usercomment     99K
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, S002
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Sof(S002)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(N1)=1-FVAR(1)
 Sof(S001)=Sof(N005)=Sof(C006)=Sof(C2)=Sof(H2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C0(H0), C2(H2)
;
_shelx_res_checksum              46502
_olex2_exptl_crystal_mounting_method Cryoloop
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.803