#------------------------------------------------------------------------------
#$Date: 2022-02-26 01:52:28 +0200 (Sat, 26 Feb 2022) $
#$Revision: 273171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709605
loop_
_publ_author_name
'Plyuta, Nataliya'
'Petrusenko, Svitlana R.'
'Kokozay, Vladimir'
'Cauchy, Thomas'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Avarvari, Narcis'
_publ_section_title
;
 Field-induced mononuclear cobalt(II) single-molecule magnet (SMM) based
 on a benzothiadiazole-ortho-vanillin ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04274B
_journal_year                    2022
_chemical_formula_moiety         'C14 H11 N3 O2 S'
_chemical_formula_sum            'C14 H11 N3 O2 S'
_chemical_formula_weight         285.32
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5784(4)
_cell_length_b                   5.23110(10)
_cell_length_c                   19.7962(7)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.6930
_cell_measurement_theta_min      3.5770
_cell_volume                     1257.23(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source
'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4305
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.176
_diffrn_reflns_theta_min         3.641
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_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/[σ²(Fo²)+(0.0411P)²+0.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2152
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04274b2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709605
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.80997(10) 0.9952(2) 0.53864(7) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.79573(11) 1.1915(2) 0.48618(7) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.69421(12) 1.2201(3) 0.43442(7) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.684316 1.349312 0.401093 0.030 Uiso 1 1 calc R U . . .
C4 C 0.61178(11) 1.0519(3) 0.43522(7) 0.0252(3) Uani 1 1 d . . . . .
H2 H 0.544666 1.066898 0.401765 0.030 Uiso 1 1 calc R U . . .
C5 C 0.62611(11) 0.8539(3) 0.48606(7) 0.0222(3) Uani 1 1 d . . . . .
H3 H 0.568132 0.741069 0.483741 0.027 Uiso 1 1 calc R U . . .
C6 C 0.72107(11) 0.8210(2) 0.53831(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.79933(10) 0.6007(2) 0.64399(7) 0.0197(3) Uani 1 1 d . . . . .
H4 H 0.857914 0.715259 0.653685 0.024 Uiso 1 1 calc R U . . .
C8 C 0.79609(10) 0.3985(2) 0.69363(7) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.88162(11) 0.3814(3) 0.75573(7) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.940129 0.495930 0.763712 0.027 Uiso 1 1 calc R U . . .
C10 C 0.87909(11) 0.1965(3) 0.80457(7) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.935458 0.187289 0.845658 0.029 Uiso 1 1 calc R U . . .
C11 C 0.79181(11) 0.0220(2) 0.79258(7) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.791202 -0.104414 0.825518 0.027 Uiso 1 1 calc R U . . .
C12 C 0.70661(10) 0.0354(2) 0.73238(7) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.70737(10) 0.2268(2) 0.68206(7) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.60656(13) -0.2978(3) 0.76972(8) 0.0287(3) Uani 1 1 d . . . . .
H9 H 0.602724 -0.203277 0.810576 0.043 Uiso 1 1 calc R U . . .
H10 H 0.669060 -0.410147 0.781253 0.043 Uiso 1 1 calc R U . . .
H11 H 0.540517 -0.396615 0.753274 0.043 Uiso 1 1 calc R U . . .
N1 N 0.91055(9) 0.9984(2) 0.58381(6) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.88592(10) 1.3379(2) 0.49265(6) 0.0243(2) Uani 1 1 d . . . . .
N3 N 0.72245(9) 0.6244(2) 0.58669(6) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.62110(8) 0.24104(18) 0.62536(5) 0.0247(2) Uani 1 1 d . . . . .
H8 H 0.631913 0.354751 0.599426 0.037 Uiso 1 1 calc R U . . .
O2 O 0.61753(8) -0.12421(17) 0.71617(5) 0.0243(2) Uani 1 1 d . . . . .
S1 S 0.97771(3) 1.23026(6) 0.55987(2) 0.02425(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.89(11) . . ?
N1 C1 C6 127.22(12) . . ?
C2 C1 C6 119.89(12) . . ?
N2 C2 C3 125.79(12) . . ?
N2 C2 C1 113.24(12) . . ?
C3 C2 C1 120.96(12) . . ?
C4 C3 C2 117.83(12) . . ?
C4 C3 H1 121.1 . . ?
C2 C3 H1 121.1 . . ?
C3 C4 C5 121.47(13) . . ?
C3 C4 H2 119.3 . . ?
C5 C4 H2 119.3 . . ?
C6 C5 C4 123.33(12) . . ?
C6 C5 H3 118.3 . . ?
C4 C5 H3 118.3 . . ?
C5 C6 N3 117.39(11) . . ?
C5 C6 C1 116.48(12) . . ?
N3 C6 C1 126.12(12) . . ?
N3 C7 C8 121.21(12) . . ?
N3 C7 H4 119.4 . . ?
C8 C7 H4 119.4 . . ?
C13 C8 C9 119.64(12) . . ?
C13 C8 C7 121.18(12) . . ?
C9 C8 C7 119.13(11) . . ?
C10 C9 C8 120.40(12) . . ?
C10 C9 H5 119.8 . . ?
C8 C9 H5 119.8 . . ?
C9 C10 C11 120.09(13) . . ?
C9 C10 H6 120.0 . . ?
C11 C10 H6 120.0 . . ?
C12 C11 C10 120.71(12) . . ?
C12 C11 H7 119.6 . . ?
C10 C11 H7 119.6 . . ?
O2 C12 C11 125.12(12) . . ?
O2 C12 C13 115.04(12) . . ?
C11 C12 C13 119.83(12) . . ?
O1 C13 C8 122.30(11) . . ?
O1 C13 C12 118.36(11) . . ?
C8 C13 C12 119.32(12) . . ?
O2 C14 H9 109.5 . . ?
O2 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
O2 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C1 N1 S1 106.68(9) . . ?
C2 N2 S1 106.42(9) . . ?
C7 N3 C6 122.94(11) . . ?
C13 O1 H8 109.5 . . ?
C12 O2 C14 116.50(11) . . ?
N2 S1 N1 100.77(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3449(17) . ?
C1 C2 1.4383(18) . ?
C1 C6 1.4411(18) . ?
C2 N2 1.3466(18) . ?
C2 C3 1.4206(19) . ?
C3 C4 1.363(2) . ?
C3 H1 0.9300 . ?
C4 C5 1.4223(19) . ?
C4 H2 0.9300 . ?
C5 C6 1.3712(19) . ?
C5 H3 0.9300 . ?
C6 N3 1.4022(17) . ?
C7 N3 1.2897(18) . ?
C7 C8 1.4516(18) . ?
C7 H4 0.9300 . ?
C8 C13 1.4040(18) . ?
C8 C9 1.4089(18) . ?
C9 C10 1.3737(19) . ?
C9 H5 0.9300 . ?
C10 C11 1.3996(19) . ?
C10 H6 0.9300 . ?
C11 C12 1.3805(19) . ?
C11 H7 0.9300 . ?
C12 O2 1.3665(16) . ?
C12 C13 1.4139(18) . ?
C13 O1 1.3439(16) . ?
C14 O2 1.4298(17) . ?
C14 H9 0.9600 . ?
C14 H10 0.9600 . ?
C14 H11 0.9600 . ?
N1 S1 1.6182(11) . ?
N2 S1 1.6178(12) . ?
O1 H8 0.8200 . ?
