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#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248613.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_7248613
loop_
_publ_author_name
'Knorr, Michael'
'Viau, Lydie'
'Knauer, Lena'
'Strohmann, Carsten'
'Rousselin, Yoann'
'Kubicki, Marek M.'
_publ_section_title
;
 Polymeric CuX coordination compounds assembled from acetylenic thioether
 ligands RSCH2CCCH2R (R = C6H11, t-Bu): effect of the RS-group,
 halide and stoichiometry on the network architecture and the luminescence
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              2953
_journal_page_last               2975
_journal_paper_doi               10.1039/D4CE00173G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H22 Cl2 Cu S2'
_chemical_formula_sum            'C12 H22 Cl2 Cu S2'
_chemical_formula_weight         364.85
_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     direct
_audit_creation_date             2024-04-03
_audit_creation_method
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                64.220(6)
_cell_angle_beta                 70.764(6)
_cell_angle_gamma                82.779(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7545(14)
_cell_length_b                   10.0042(15)
_cell_length_c                   11.2498(15)
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    115.0(1)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.26
_cell_volume                     837.5(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution
'SHELXS-97, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.0(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0256
_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)+(0.0320P)²+0.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3337
_reflns_number_total             3875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP11
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248613
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C3(H3A,H3B,
 H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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_min   0.708
_shelx_estimated_absorpt_t_max   0.837
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
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 0.65234(6) 0.67921(5) 0.66332(5) 0.01632(10) Uani 1 1 d . . . . .
Cu2 Cu 0.58631(3) 0.87453(3) 0.48712(2) 0.01652(7) Uani 1 1 d . . . . .
Cl2 Cl 0.69569(5) 1.11627(5) 0.42329(5) 0.01809(10) Uani 1 1 d . . . . .
S2 S 0.64685(6) 0.91410(5) 0.25824(5) 0.01845(11) Uani 1 1 d . . . . .
C5 C 0.5049(2) 0.6844(2) 0.81958(19) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.528473 0.773020 0.828936 0.024 Uiso 1 1 calc R U . . .
H5B H 0.395858 0.695951 0.808385 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5026(2) 0.5531(2) 0.94734(19) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.8653(2) 0.9392(2) 0.19483(19) 0.0223(4) Uani 1 1 d . . . . .
H7A H 0.895257 0.993967 0.239302 0.027 Uiso 1 1 calc R U . . .
H7B H 0.914207 0.840070 0.225737 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9390(3) 1.0196(2) 0.0415(2) 0.0223(4) Uani 1 1 d . . . . .
C9 C 0.6042(3) 0.7488(2) 0.2395(2) 0.0244(5) Uani 1 1 d . . . . .
C12 C 0.6660(4) 0.7753(3) 0.0878(2) 0.0461(7) Uani 1 1 d . . . . .
H12A H 0.622636 0.868229 0.032322 0.069 Uiso 1 1 calc R U . . .
H12B H 0.630835 0.692762 0.077533 0.069 Uiso 1 1 calc R U . . .
H12C H 0.784518 0.782072 0.055602 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4201(3) 0.7364(3) 0.2927(3) 0.0340(5) Uani 1 1 d . . . . .
H11A H 0.382088 0.724574 0.389032 0.051 Uiso 1 1 calc R U . . .
H11B H 0.384805 0.650160 0.287978 0.051 Uiso 1 1 calc R U . . .
H11C H 0.374863 0.826650 0.235178 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6777(3) 0.6111(3) 0.3271(3) 0.0362(6) Uani 1 1 d . . . . .
H10A H 0.795887 0.621900 0.292316 0.054 Uiso 1 1 calc R U . . .
H10B H 0.645169 0.524059 0.321961 0.054 Uiso 1 1 calc R U . . .
H10C H 0.639456 0.598451 0.423727 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8516(2) 0.7131(2) 0.6713(2) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.8481(3) 0.8446(3) 0.7056(2) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.805032 0.930790 0.641744 0.041 Uiso 1 1 calc R U . . .
H3B H 0.958132 0.867823 0.696166 0.041 Uiso 1 1 calc R U . . .
H3C H 0.778937 0.819962 0.801130 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9654(3) 0.7455(3) 0.5256(2) 0.0286(5) Uani 1 1 d . . . . .
H2A H 0.957625 0.664104 0.501432 0.043 Uiso 1 1 calc R U . . .
H2B H 1.076784 0.754863 0.522685 0.043 Uiso 1 1 calc R U . . .
H2C H 0.934809 0.838446 0.459038 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9029(3) 0.5732(3) 0.7761(3) 0.0390(6) Uani 1 1 d . . . . .
H1A H 0.826720 0.550638 0.868951 0.058 Uiso 1 1 calc R U . . .
H1B H 1.011762 0.588514 0.775203 0.058 Uiso 1 1 calc R U . . .
H1C H 0.903414 0.490137 0.751854 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85448(8) 1.19323(6) -0.03029(6) 0.04275(17) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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
C5 S1 Cu2 103.94(7) . . ?
C5 S1 C4 105.18(9) . . ?
C4 S1 Cu2 110.69(7) . . ?
S1 Cu2 Cu2 124.538(19) . 2_676 ?
S1 Cu2 Cl2 116.54(2) . . ?
S1 Cu2 Cl2 102.91(2) . 2_676 ?
S1 Cu2 S2 128.70(2) . . ?
Cl2 Cu2 Cu2 52.178(16) . 2_676 ?
Cl2 Cu2 Cu2 54.878(15) 2_676 2_676 ?
Cl2 Cu2 Cl2 107.056(18) 2_676 . ?
S2 Cu2 Cu2 106.751(18) . 2_676 ?
S2 Cu2 Cl2 107.65(2) . 2_676 ?
S2 Cu2 Cl2 92.521(19) . . ?
Cu2 Cl2 Cu2 72.945(18) 2_676 . ?
C7 S2 Cu2 102.55(6) . . ?
C7 S2 C9 106.31(10) . . ?
C9 S2 Cu2 112.79(7) . . ?
S1 C5 H5A 108.7 . . ?
S1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 S1 114.42(14) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C6 C5 178.6(3) 2_667 . ?
S2 C7 H7A 108.2 . . ?
S2 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 S2 116.37(15) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 Cl1 113.45(15) . . ?
C8 C8 C7 128.6(3) 2_775 . ?
C8 C8 Cl1 117.8(2) 2_775 . ?
C12 C9 S2 110.15(15) . . ?
C12 C9 C11 110.6(2) . . ?
C11 C9 S2 103.12(14) . . ?
C10 C9 S2 111.13(15) . . ?
C10 C9 C12 110.9(2) . . ?
C10 C9 C11 110.70(18) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 S1 111.74(14) . . ?
C3 C4 C2 110.55(17) . . ?
C3 C4 C1 111.21(19) . . ?
C2 C4 S1 103.75(14) . . ?
C1 C4 S1 109.45(15) . . ?
C1 C4 C2 109.89(18) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 Cu2 2.2767(6) . ?
S1 C5 1.8238(19) . ?
S1 C4 1.856(2) . ?
Cu2 Cu2 2.8392(6) 2_676 ?
Cu2 Cl2 2.3459(6) 2_676 ?
Cu2 Cl2 2.4290(6) . ?
Cu2 S2 2.3096(6) . ?
S2 C7 1.815(2) . ?
S2 C9 1.852(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.462(3) . ?
C6 C6 1.190(4) 2_667 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.493(3) . ?
C8 C8 1.312(4) 2_775 ?
C8 Cl1 1.751(2) . ?
C9 C12 1.520(3) . ?
C9 C11 1.524(3) . ?
C9 C10 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 C3 1.518(3) . ?
C4 C2 1.525(3) . ?
C4 C1 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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
Cu2 S1 C5 C6 169.16(13) . . . . ?
Cu2 S1 C4 C3 64.10(15) . . . . ?
Cu2 S1 C4 C2 -55.02(15) . . . . ?
Cu2 S1 C4 C1 -172.27(14) . . . . ?
Cu2 S2 C7 C8 -158.68(14) . . . . ?
Cu2 S2 C9 C12 -172.87(17) . . . . ?
Cu2 S2 C9 C11 69.08(15) . . . . ?
Cu2 S2 C9 C10 -49.55(17) . . . . ?
S2 C7 C8 C8 -129.9(3) . . . 2_775 ?
S2 C7 C8 Cl1 54.12(19) . . . . ?
C5 S1 C4 C3 -47.57(16) . . . . ?
C5 S1 C4 C2 -166.69(14) . . . . ?
C5 S1 C4 C1 76.06(17) . . . . ?
C7 S2 C9 C12 -61.2(2) . . . . ?
C7 S2 C9 C11 -179.29(14) . . . . ?
C7 S2 C9 C10 62.08(17) . . . . ?
C9 S2 C7 C8 82.72(17) . . . . ?
C4 S1 C5 C6 -74.45(17) . . . . ?
