#------------------------------------------------------------------------------
#$Date: 2023-05-06 01:56:39 +0300 (Sat, 06 May 2023) $
#$Revision: 283539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712965.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_7712965
loop_
_publ_author_name
'Penki, Venkata Sai Sashankh'
'Chang, Yu-Lun'
'Chen, Hsing-Yin'
'Chu, Yu-Ting'
'Kuo, Yu-Ting'
'Dorairaj, Dorothy Priyanka Priyanka'
'Sudewi, Sri'
'Ding, Shangwu'
'Hsu, Sodio C. N.'
_publ_section_title
;
 Denticity Governs on the Formation of β-Thioketiminato Tri-Copper(I) and
 Mono-Copper(I) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00474K
_journal_year                    2023
_chemical_formula_moiety         'C12 H16 N2 S'
_chemical_formula_sum            'C12 H16 N2 S'
_chemical_formula_weight         220.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.091(6)
_cell_angle_beta                 93.555(6)
_cell_angle_gamma                92.253(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0013(5)
_cell_length_b                   7.2355(5)
_cell_length_c                   12.2312(9)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.6600
_cell_measurement_theta_min      1.7690
_cell_volume                     596.10(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  96.00   0.50    8.83    --   10.60  57.00 120.00  194
  2  ω     57.00  89.00   0.50    8.83    --   10.60  82.00  60.00   64
  3  ω     58.00  96.00   0.50    8.83    --   10.60  82.00 -30.00   76
  4  ω    -17.00  27.00   0.50    8.83    --   10.60  82.00  60.00   88
  5  ω    -10.00  38.00   0.50    8.83    --   10.60  82.00 -30.00   96
  6  ω     37.00  95.00   0.50    8.83    --   10.60  77.00-180.00  116
  7  ω    -19.00  11.00   0.50    8.83    --   10.60  57.00 -30.00   60
  8  ω     28.00  98.00   0.50    8.83    --   10.60  57.00 -30.00  140
  9  ω    -17.00  43.00   0.50    8.83    --   10.60  82.00-120.00  120
 10  ω    -17.00  59.00   0.50    8.83    --   10.60  82.00 150.00  152
 11  ω    -35.00  71.00   0.50    8.83    --  -10.90  77.00  30.00  212
 12  ω     -6.00  22.00   0.50    8.83    --  -10.90 -38.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000499000
_diffrn_orient_matrix_UB_12      -0.0141690000
_diffrn_orient_matrix_UB_13      -0.0596036000
_diffrn_orient_matrix_UB_21      -0.1016736000
_diffrn_orient_matrix_UB_22      -0.0057566000
_diffrn_orient_matrix_UB_23      -0.0045318000
_diffrn_orient_matrix_UB_31      0.0001037000
_diffrn_orient_matrix_UB_32      0.1005433000
_diffrn_orient_matrix_UB_33      0.0073944000
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.032
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0444
_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)+(0.0698P)²+0.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2014
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           HL4
_cod_database_code               7712965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H16 N2 S1'
_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.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.942
_diffrn_oxdiff_digest_frames
;
01501dafcf655fbed6ca82d2a05585482e00025d956
;
_diffrn_oxdiff_digest_hkl
;
01eb21f47998644c3f877532f5ff4c9078ec46
;
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H9,H10), C7(H11,H12)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H8), C3(H4), C9(H13), C10(H14), C11(H15), C12(H16)
2.c Idealised Me refined as rotating group:
 C1(H1,H2,H3), C5(H5,H6,H7)
;
_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 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.666
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.28420(6) 0.88950(7) 0.66950(3) 0.02575(18) Uani 1 1 d . . . . .
N1 N 0.4873(2) 0.7276(2) 0.45969(11) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.384883 0.766913 0.495294 0.024 Uiso 1 1 calc R . . . .
N2 N 0.3162(2) 0.4881(2) 0.10918(11) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.8297(2) 0.7030(3) 0.45977(14) 0.0269(4) Uani 1 1 d . . . . .
H1 H 0.943536 0.745803 0.512502 0.040 Uiso 1 1 calc GR . . . .
H2 H 0.836965 0.759996 0.395625 0.040 Uiso 1 1 calc GR . . . .
H3 H 0.823642 0.562876 0.431754 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.6540(2) 0.7642(2) 0.51991(14) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.6689(2) 0.8517(2) 0.63752(14) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.795552 0.876073 0.672557 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5236(2) 0.9069(2) 0.70899(14) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.5821(3) 0.9890(3) 0.83368(14) 0.0310(5) Uani 1 1 d . . . . .
H5 H 0.711394 0.951533 0.850584 0.046 Uiso 1 1 calc GR . . . .
H6 H 0.491808 0.939660 0.878816 0.046 Uiso 1 1 calc GR . . . .
H7 H 0.581238 1.129155 0.852602 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.4577(2) 0.6276(3) 0.33906(13) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.511985 0.499938 0.324759 0.026 Uiso 1 1 calc R . . . .
H10 H 0.522728 0.701934 0.293243 0.026 Uiso 1 1 calc R . . . .
C7 C 0.2426(2) 0.6055(3) 0.30597(13) 0.0218(4) Uani 1 1 d . . . . .
H11 H 0.177436 0.549790 0.360570 0.026 Uiso 1 1 calc R . . . .
H12 H 0.193678 0.733955 0.311665 0.026 Uiso 1 1 calc R . . . .
C8 C 0.1923(2) 0.4801(2) 0.18738(13) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.0231(2) 0.3658(3) 0.16241(14) 0.0242(4) Uani 1 1 d . . . . .
H13 H -0.061809 0.364012 0.219838 0.029 Uiso 1 1 calc R . . . .
C10 C -0.0200(3) 0.2543(3) 0.05223(15) 0.0279(4) Uani 1 1 d . . . . .
H14 H -0.134961 0.174982 0.033064 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1059(3) 0.2599(3) -0.02899(15) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.080287 0.184569 -0.105050 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2709(3) 0.3785(3) 0.00323(14) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.357346 0.382631 -0.053063 0.033 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 N1 H8 117.1 . . ?
C2 N1 C6 125.75(14) . . ?
C6 N1 H8 117.1 . . ?
C8 N2 C12 117.06(14) . . ?
H1 C1 H2 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
N1 C2 C1 117.68(15) . . ?
N1 C2 C3 122.14(16) . . ?
C3 C2 C1 120.14(15) . . ?
C2 C3 H4 115.7 . . ?
C4 C3 C2 128.70(15) . . ?
C4 C3 H4 115.7 . . ?
C3 C4 S1 126.12(13) . . ?
C3 C4 C5 117.06(15) . . ?
C5 C4 S1 116.82(13) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
H5 C5 H6 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
N1 C6 H9 110.0 . . ?
N1 C6 H10 110.0 . . ?
N1 C6 C7 108.28(13) . . ?
H9 C6 H10 108.4 . . ?
C7 C6 H9 110.0 . . ?
C7 C6 H10 110.0 . . ?
C6 C7 H11 108.9 . . ?
C6 C7 H12 108.9 . . ?
H11 C7 H12 107.8 . . ?
C8 C7 C6 113.16(13) . . ?
C8 C7 H11 108.9 . . ?
C8 C7 H12 108.9 . . ?
N2 C8 C7 116.86(14) . . ?
N2 C8 C9 122.77(15) . . ?
C9 C8 C7 120.36(15) . . ?
C8 C9 H13 120.6 . . ?
C10 C9 C8 118.87(16) . . ?
C10 C9 H13 120.6 . . ?
C9 C10 H14 120.4 . . ?
C11 C10 C9 119.17(16) . . ?
C11 C10 H14 120.4 . . ?
C10 C11 H15 120.9 . . ?
C10 C11 C12 118.12(16) . . ?
C12 C11 H15 120.9 . . ?
N2 C12 C11 124.01(16) . . ?
N2 C12 H16 118.0 . . ?
C11 C12 H16 118.0 . . ?
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
S1 C4 1.7058(18) . ?
N1 H8 0.8800 . ?
N1 C2 1.320(2) . ?
N1 C6 1.462(2) . ?
N2 C8 1.341(2) . ?
N2 C12 1.343(2) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C1 C2 1.495(2) . ?
C2 C3 1.408(2) . ?
C3 H4 0.9500 . ?
C3 C4 1.385(2) . ?
C4 C5 1.510(2) . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 H9 0.9900 . ?
C6 H10 0.9900 . ?
C6 C7 1.526(2) . ?
C7 H11 0.9900 . ?
C7 H12 0.9900 . ?
C7 C8 1.509(2) . ?
C8 C9 1.389(2) . ?
C9 H13 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H14 0.9500 . ?
C10 C11 1.375(2) . ?
C11 H15 0.9500 . ?
C11 C12 1.384(2) . ?
C12 H16 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 2.2(3) . . . . ?
N1 C6 C7 C8 -171.96(14) . . . . ?
N2 C8 C9 C10 0.3(3) . . . . ?
C1 C2 C3 C4 -175.54(17) . . . . ?
C2 N1 C6 C7 176.47(15) . . . . ?
C2 C3 C4 S1 -2.6(3) . . . . ?
C2 C3 C4 C5 176.98(17) . . . . ?
C6 N1 C2 C1 1.6(2) . . . . ?
C6 N1 C2 C3 -176.20(16) . . . . ?
C6 C7 C8 N2 -34.4(2) . . . . ?
C6 C7 C8 C9 146.67(16) . . . . ?
C7 C8 C9 C10 179.12(15) . . . . ?
C8 N2 C12 C11 0.1(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 N2 0.3(3) . . . . ?
C12 N2 C8 C7 -179.20(14) . . . . ?
C12 N2 C8 C9 -0.3(2) . . . . ?
