#------------------------------------------------------------------------------
#$Date: 2023-05-06 01:56:39 +0300 (Sat, 06 May 2023) $
#$Revision: 283539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712960.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_7712960
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         'C11 H13 Cu N2 S'
_chemical_formula_sum            'C11 H13 Cu N2 S'
_chemical_formula_weight         268.83
_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             2019-12-21
_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                102.817(3)
_cell_angle_beta                 98.971(3)
_cell_angle_gamma                107.163(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5980(3)
_cell_length_b                   7.7676(3)
_cell_length_c                   10.3763(4)
_cell_measurement_reflns_used    4519
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9780
_cell_measurement_theta_min      2.0680
_cell_volume                     554.20(4)
_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 0.998
_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    -17.00  82.00   0.50    2.86    --   10.60  82.00   0.00  198
  2  ω    -13.00  64.00   0.50    2.86    --   10.60  82.00  60.00  154
  3  ω    -13.00 100.00   0.50    2.86    --   10.60  82.00 150.00  226
  4  ω    -60.00  21.00   0.50    2.86    --   10.60 -82.00 -90.00  162
  5  ω    -12.00  21.00   0.50    2.86    --   10.60  82.00 -60.00   66
  6  ω     72.00  98.00   0.50    2.86    --   10.60  82.00 -60.00   52
  7  ω      6.00  36.00   0.50    2.86    --   10.60  82.00-180.00   60
  8  ω     48.00  93.00   0.50    2.86    --   10.60  82.00-180.00   90
  9  ω     -6.00  43.00   0.50    2.86    --   10.60  77.00-120.00   98
 10  ω     70.00  96.00   0.50    2.86    --   10.60  77.00-120.00   52
 11  ω     -7.00  77.00   0.50    2.86    --  -10.90  82.00  90.00  168
;
_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      -0.0432065000
_diffrn_orient_matrix_UB_12      -0.0516131000
_diffrn_orient_matrix_UB_13      -0.0690275000
_diffrn_orient_matrix_UB_21      -0.0264355000
_diffrn_orient_matrix_UB_22      -0.0844365000
_diffrn_orient_matrix_UB_23      0.0192271000
_diffrn_orient_matrix_UB_31      -0.0869019000
_diffrn_orient_matrix_UB_32      0.0118584000
_diffrn_orient_matrix_UB_33      0.0086199000
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18809
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0355
_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)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1950
_reflns_number_total             2274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           L3Cu
_cod_database_code               7712960
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H33 N2 S1 Cu1'
_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   0.676
_shelx_estimated_absorpt_t_min   0.619
_diffrn_oxdiff_digest_frames
;
010731e2229f5672ac50175d2120bc3f1000025c7cf
;
_diffrn_oxdiff_digest_hkl
;
018e6f7b983d36202048ad0ba8147c61cd5dde
;
_reflns_odcompleteness_completeness 98.55
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_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 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.444
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
Cu1 Cu 0.82309(4) 0.72155(4) 0.57603(3) 0.01851(13) Uani 1 1 d . . . . .
S1 S 0.81745(10) 0.90054(8) 0.76120(6) 0.02076(18) Uani 1 1 d . . . . .
N1 N 0.7044(3) 0.4602(3) 0.58640(19) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.8374(3) 0.5974(3) 0.39405(19) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.5348(4) 0.2099(3) 0.6760(2) 0.0224(6) Uani 1 1 d . . . . .
H1A H 0.482031 0.202382 0.755761 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.626451 0.143728 0.673175 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.432335 0.151557 0.593216 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.6324(4) 0.4120(3) 0.6850(2) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.6434(4) 0.5527(3) 0.8075(2) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.593004 0.500033 0.873841 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7102(4) 0.7423(4) 0.8468(2) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.6912(4) 0.8437(4) 0.9830(3) 0.0252(6) Uani 1 1 d . . . . .
H5A H 0.622049 0.751969 1.024825 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.621594 0.929085 0.970262 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.817584 0.916073 1.042247 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.6889(4) 0.3181(3) 0.4633(2) 0.0165(5) Uani 1 1 d . . . . .
H6A H 0.553778 0.241376 0.422293 0.020 Uiso 1 1 calc R . . . .
H6B H 0.756473 0.233718 0.486303 0.020 Uiso 1 1 calc R . . . .
C7 C 0.7729(3) 0.4092(3) 0.3619(2) 0.0183(6) Uani 1 1 d . . . . .
C8 C 0.7766(4) 0.2972(4) 0.2384(2) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.732514 0.164288 0.219427 0.026 Uiso 1 1 calc R . . . .
C9 C 0.8450(4) 0.3811(4) 0.1435(3) 0.0265(7) Uani 1 1 d . . . . .
H9 H 0.848182 0.306909 0.058292 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9087(4) 0.5745(4) 0.1747(3) 0.0268(7) Uani 1 1 d . . . . .
H10 H 0.954894 0.635429 0.110665 0.032 Uiso 1 1 calc R . . . .
C11 C 0.9045(4) 0.6777(4) 0.2988(3) 0.0233(6) Uani 1 1 d . . . . .
H11 H 0.950189 0.810823 0.319630 0.028 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 S1 105.45(6) . . ?
N2 Cu1 S1 169.62(6) . . ?
N2 Cu1 N1 84.57(8) . . ?
C4 S1 Cu1 103.22(9) . . ?
C2 N1 Cu1 126.63(16) . . ?
C2 N1 C6 120.55(19) . . ?
C6 N1 Cu1 112.63(14) . . ?
C7 N2 Cu1 114.10(16) . . ?
C7 N2 C11 117.4(2) . . ?
C11 N2 Cu1 128.46(18) . . ?
N1 C2 C1 121.4(2) . . ?
N1 C2 C3 121.2(2) . . ?
C3 C2 C1 117.5(2) . . ?
C4 C3 C2 133.5(2) . . ?
C3 C4 S1 129.9(2) . . ?
C3 C4 C5 118.6(2) . . ?
C5 C4 S1 111.51(19) . . ?
N1 C6 C7 110.52(18) . . ?
N2 C7 C6 118.1(2) . . ?
N2 C7 C8 122.3(2) . . ?
C8 C7 C6 119.6(2) . . ?
C9 C8 C7 119.4(2) . . ?
C10 C9 C8 118.8(2) . . ?
C11 C10 C9 119.3(2) . . ?
N2 C11 C10 122.8(2) . . ?
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
Cu1 S1 2.1218(7) . ?
Cu1 N1 1.9985(19) . ?
Cu1 N2 1.9558(19) . ?
S1 C4 1.756(3) . ?
N1 C2 1.308(3) . ?
N1 C6 1.454(3) . ?
N2 C7 1.341(3) . ?
N2 C11 1.367(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.454(3) . ?
C3 C4 1.350(3) . ?
C4 C5 1.508(3) . ?
C6 C7 1.513(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.368(3) . ?
