#------------------------------------------------------------------------------
#$Date: 2022-04-20 02:10:13 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710053.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_7710053
loop_
_publ_author_name
'Viau, Lydie'
'Knorr, Michael'
'Knauer, Lena'
'Brieger, Lukas'
'Strohman, Carsten'
_publ_section_title
;
 2,2’-Ethylenebis(1,3-dithiane) as polydentate m2-, m4- and
 m5-assembling ligand for the construction of sulphur-rich Cu(I), Hg(II)
 and heterometallic Cu(I)/Hg(II) coordination polymers featuring uncommon
 network architectures
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00800A
_journal_year                    2022
_chemical_formula_moiety         'C10 H18 Cu2 I2 S4'
_chemical_formula_sum            'C10 H18 Cu2 I2 S4'
_chemical_formula_weight         647.36
_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             2019-12-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                88.411(2)
_cell_angle_beta                 87.976(2)
_cell_angle_gamma                86.729(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0654(2)
_cell_length_b                   8.2884(3)
_cell_length_c                   8.4381(3)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.42
_cell_volume                     423.11(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14022
_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         28.492
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.635
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8442.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+0.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1918
_reflns_number_total             2144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00800a2.cif
_cod_data_source_block           b1712_0m
_cod_database_code               7710053
_shelx_shelxl_version_number     2018/3
_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_max   0.696
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_file
;
TITL b1712_0m_a.res in P-1
    b1712_0m.res
    created by SHELXL-2018/3 at 11:14:00 on 20-Dec-2019
REM Old TITL b1712_0m_a.res in P1
REM SHELXT solution in P-1
REM R1 0.129, Rweak 0.010, Alpha 0.105, Orientation as input
REM Formula found by SHELXT: C5 Cu3 I
CELL 0.71073 6.0654 8.2884 8.4381 88.411 87.976 86.729
ZERR 1 0.0002 0.0003 0.0003 0.002 0.002 0.002
LATT 1
SFAC C H Cu I S
UNIT 10 18 2 2 4

L.S. 4 0 0
PLAN  4
SIZE 0.059 0.062 0.114
TEMP -173.15
CONF
BOND $H
list 4
fmap 2 53
acta
MORE -1
OMIT -3 57
REM <olex2.extras>
REM <HklSrc "%B1712_0m.hkl">
REM </olex2.extras>

WGHT    0.027300    0.345500
FVAR       0.62898
I1    4    0.061191    0.777804    0.341423    11.00000    0.01387    0.01382 =
         0.01367   -0.00297   -0.00086    0.00005
CU1   3   -0.055626    0.903731    0.618136    11.00000    0.00972    0.01634 =
         0.01323   -0.00098   -0.00134   -0.00222
S1    5    0.161237    0.838591    0.831695    11.00000    0.00859    0.01740 =
         0.01270   -0.00069   -0.00088   -0.00180
S2    5    0.584045    0.828599    0.630790    11.00000    0.00932    0.01467 =
         0.01146   -0.00261   -0.00104   -0.00139
C1    1    0.557922    0.940005    0.942536    11.00000    0.00952    0.01414 =
         0.01584   -0.00268   -0.00034    0.00005
AFIX  23
H1A   2    0.707443    0.975639    0.913642    11.00000   -1.20000
H1B   2    0.574677    0.832252    0.995736    11.00000   -1.20000
AFIX   0
C2    1    0.428006    0.926907    0.792244    11.00000    0.00862    0.01447 =
         0.01286   -0.00264    0.00009    0.00088
AFIX  13
H2    2    0.393129    1.040500    0.754111    11.00000   -1.20000
AFIX   0
C3    1    0.243674    0.625390    0.863951    11.00000    0.01180    0.02073 =
         0.02074    0.00503   -0.00270   -0.00468
AFIX  23
H3A   2    0.327256    0.613940    0.962687    11.00000   -1.20000
H3B   2    0.108637    0.564520    0.880524    11.00000   -1.20000
AFIX   0
C4    1    0.382570    0.549093    0.731736    11.00000    0.01752    0.01584 =
         0.02550    0.00121   -0.00504   -0.00385
AFIX  23
H4A   2    0.300943    0.561731    0.632200    11.00000   -1.20000
H4B   2    0.405926    0.431898    0.755762    11.00000   -1.20000
AFIX   0
C5    1    0.606321    0.621592    0.706164    11.00000    0.01606    0.01163 =
         0.02308   -0.00269   -0.00216    0.00028
AFIX  23
H5A   2    0.697588    0.555029    0.630320    11.00000   -1.20000
H5B   2    0.682696    0.618149    0.808071    11.00000   -1.20000
AFIX   0
HKLF 4




REM  b1712_0m_a.res in P-1
REM wR2 = 0.059170, GooF = S = 1.10762, Restrained GooF = 1.10762 for all data
REM R1 = 0.025707 for 1918 Fo > 4sig(Fo) and 0.032822 for all 2144 data
REM 82 parameters refined using 0 restraints

END

WGHT      0.0273      0.3455

REM Highest difference peak  0.961,  deepest hole -0.807,  1-sigma level  0.176
Q1    1   0.1357  0.6960  0.2984  11.00000  0.05    0.96
Q2    1   0.0613  0.8768  0.2646  11.00000  0.05    0.95
Q3    1   0.0078  0.8957  0.3424  11.00000  0.05    0.92
Q4    1   0.5800  0.7190  0.6774  11.00000  0.05    0.89
;
_shelx_res_checksum              13116
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.06119(4) 0.77780(3) 0.34142(3) 0.01376(8) Uani 1 1 d . . . . .
Cu1 Cu -0.05563(7) 0.90373(5) 0.61814(5) 0.01301(11) Uani 1 1 d . . . . .
S1 S 0.16124(14) 0.83859(11) 0.83169(10) 0.01284(17) Uani 1 1 d . . . . .
S2 S 0.58404(14) 0.82860(11) 0.63079(10) 0.01173(17) Uani 1 1 d . . . . .
C1 C 0.5579(6) 0.9400(4) 0.9425(4) 0.0132(7) Uani 1 1 d . . . . .
H1A H 0.707443 0.975639 0.913642 0.016 Uiso 1 1 calc R U . . .
H1B H 0.574677 0.832252 0.995736 0.016 Uiso 1 1 calc R U . . .
C2 C 0.4280(5) 0.9269(4) 0.7922(4) 0.0120(7) Uani 1 1 d . . . . .
H2 H 0.393129 1.040500 0.754111 0.014 Uiso 1 1 calc R U . . .
C3 C 0.2437(6) 0.6254(5) 0.8640(4) 0.0177(8) Uani 1 1 d . . . . .
H3A H 0.327256 0.613940 0.962687 0.021 Uiso 1 1 calc R U . . .
H3B H 0.108637 0.564520 0.880524 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3826(6) 0.5491(5) 0.7317(5) 0.0194(8) Uani 1 1 d . . . . .
H4A H 0.300943 0.561731 0.632200 0.023 Uiso 1 1 calc R U . . .
H4B H 0.405926 0.431898 0.755762 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6063(6) 0.6216(4) 0.7062(5) 0.0169(7) Uani 1 1 d . . . . .
H5A H 0.697588 0.555029 0.630320 0.020 Uiso 1 1 calc R U . . .
H5B H 0.682696 0.618149 0.808071 0.020 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01387(12) 0.01382(13) 0.01367(12) -0.00297(8) -0.00086(8) 0.00005(8)
Cu1 0.0097(2) 0.0163(2) 0.0132(2) -0.00098(17) -0.00134(16) -0.00222(17)
S1 0.0086(4) 0.0174(4) 0.0127(4) -0.0007(3) -0.0009(3) -0.0018(3)
S2 0.0093(4) 0.0147(4) 0.0115(4) -0.0026(3) -0.0010(3) -0.0014(3)
C1 0.0095(16) 0.0141(18) 0.0158(17) -0.0027(14) -0.0003(13) 0.0001(13)
C2 0.0086(15) 0.0145(17) 0.0129(16) -0.0026(13) 0.0001(12) 0.0009(13)
C3 0.0118(17) 0.021(2) 0.0207(18) 0.0050(15) -0.0027(14) -0.0047(15)
C4 0.0175(18) 0.0158(19) 0.026(2) 0.0012(15) -0.0050(15) -0.0039(15)
C5 0.0161(18) 0.0116(17) 0.0231(19) -0.0027(14) -0.0022(14) 0.0003(14)
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu1 58.950(17) . 2_576 ?
I1 Cu1 I1 121.050(17) . 2_576 ?
Cu1 Cu1 I1 59.998(18) 2_576 2_576 ?
Cu1 Cu1 I1 61.052(17) 2_576 . ?
S1 Cu1 I1 118.40(3) . . ?
S1 Cu1 I1 94.81(3) . 2_576 ?
S1 Cu1 Cu1 124.50(3) . 2_576 ?
S1 Cu1 S2 118.02(3) . 1_455 ?
S2 Cu1 I1 107.86(3) 1_455 2_576 ?
S2 Cu1 I1 97.77(3) 1_455 . ?
S2 Cu1 Cu1 116.73(3) 1_455 2_576 ?
C2 S1 Cu1 107.51(12) . . ?
C3 S1 Cu1 116.99(13) . . ?
C3 S1 C2 101.85(16) . . ?
C2 S2 Cu1 111.13(12) . 1_655 ?
C5 S2 Cu1 103.65(12) . 1_655 ?
C5 S2 C2 100.96(17) . . ?
C1 C1 H1A 109.3 2_677 . ?
C1 C1 H1B 109.3 2_677 . ?
H1A C1 H1B 108.0 . . ?
C2 C1 C1 111.5(4) . 2_677 ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
S1 C2 H2 105.9 . . ?
S2 C2 S1 111.98(19) . . ?
S2 C2 H2 105.9 . . ?
C1 C2 S1 112.4(2) . . ?
C1 C2 S2 114.0(2) . . ?
C1 C2 H2 105.9 . . ?
S1 C3 H3A 108.5 . . ?
S1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 S1 115.2(3) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.4(3) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
S2 C5 H5A 109.1 . . ?
S2 C5 H5B 109.1 . . ?
C4 C5 S2 112.7(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
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
I1 Cu1 2.6414(5) . ?
I1 Cu1 2.6690(5) 2_576 ?
Cu1 Cu1 2.6131(9) 2_576 ?
Cu1 S1 2.3025(9) . ?
Cu1 S2 2.3045(9) 1_455 ?
S1 C2 1.830(4) . ?
S1 C3 1.825(4) . ?
S2 C2 1.816(3) . ?
S2 C5 1.813(4) . ?
C1 C1 1.533(7) 2_677 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
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
Cu1 S1 C2 S2 -68.51(19) . . . . ?
Cu1 S1 C2 C1 161.6(2) . . . . ?
Cu1 S1 C3 C4 61.9(3) . . . . ?
Cu1 S2 C2 S1 -168.00(13) 1_655 . . . ?
Cu1 S2 C2 C1 -39.0(3) 1_655 . . . ?
Cu1 S2 C5 C4 177.3(2) 1_655 . . . ?
S1 C3 C4 C5 64.1(4) . . . . ?
C1 C1 C2 S1 -65.9(4) 2_677 . . . ?
C1 C1 C2 S2 165.3(3) 2_677 . . . ?
C2 S1 C3 C4 -55.0(3) . . . . ?
C2 S2 C5 C4 62.1(3) . . . . ?
C3 S1 C2 S2 55.0(2) . . . . ?
C3 S1 C2 C1 -74.9(3) . . . . ?
C3 C4 C5 S2 -67.8(4) . . . . ?
C5 S2 C2 S1 -58.6(2) . . . . ?
C5 S2 C2 C1 70.4(3) . . . . ?
