#------------------------------------------------------------------------------
#$Date: 2022-04-20 01:10:13 +0200 (Wed 20 de Apr de 2022) $
#$Revision: 274588 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/00/7710052.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_7710052
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 S4'
_chemical_formula_sum            'C10 H18 S4'
_chemical_formula_weight         266.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.676(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8578(3)
_cell_length_b                   10.6581(6)
_cell_length_c                   12.0302(11)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      4.62
_cell_volume                     622.18(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω 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  0.0306
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.366
_diffrn_reflns_theta_min         2.554
_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    0.725
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1350 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.8023. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          1.177
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+0.1124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2726
_reflns_number_total             3000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00800a2.cif
_cod_data_source_block           b1701_0m
_cod_database_code               7710052
_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   0.905
_shelx_estimated_absorpt_t_min   0.483
_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:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_file
;
TITL b1701_0m_a.res in P2(1)/n
    b1701_0m.res
    created by SHELXL-2018/3 at 12:07:07 on 16-Feb-2021
REM Old TITL B1701_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.086, Rweak 0.003, Alpha 0.034, Orientation as input
REM Formula found by SHELXT: C5 S2
CELL 0.71073 4.8578 10.6581 12.0302 90 92.676 90
ZERR 2 0.0003 0.0006 0.0011 0 0.004 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H S
UNIT 20 36 8

L.S. 4 0 0
PLAN  2
SIZE 0.14 0.158 1.177
TEMP -173.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\B1701_0m.hkl">
REM </olex2.extras>

WGHT    0.022100    0.112400
FVAR       1.43706
S1    3    0.389655    0.686504    0.272488    11.00000    0.01583    0.01228 =
         0.01172    0.00106   -0.00157    0.00031
S2    3    0.553826    0.770044    0.506118    11.00000    0.02055    0.01261 =
         0.01149   -0.00013    0.00044   -0.00209
C1    1    0.562448    0.644850    0.404206    11.00000    0.01385    0.01077 =
         0.01211    0.00123   -0.00063    0.00011
AFIX  13
H1    2    0.759212    0.624679    0.390850    11.00000   -1.20000
AFIX   0
C2    1    0.424124    0.527453    0.448409    11.00000    0.01590    0.01223 =
         0.01610    0.00334   -0.00281   -0.00229
AFIX  23
H2A   2    0.414175    0.463008    0.389093    11.00000   -1.20000
H2B   2    0.233158    0.548511    0.466960    11.00000   -1.20000
AFIX   0
C3    1    0.603241    0.818405    0.236451    11.00000    0.01782    0.01635 =
         0.01430    0.00338    0.00310    0.00019
AFIX  23
H3A   2    0.794568    0.788528    0.229304    11.00000   -1.20000
H3B   2    0.537019    0.851191    0.162988    11.00000   -1.20000
AFIX   0
C4    1    0.605085    0.925048    0.320570    11.00000    0.01969    0.01212 =
         0.01968    0.00387    0.00248   -0.00102
AFIX  23
H4A   2    0.412956    0.951614    0.331519    11.00000   -1.20000
H4B   2    0.704645    0.997532    0.290267    11.00000   -1.20000
AFIX   0
C5    1    0.740526    0.888804    0.432669    11.00000    0.01794    0.01296 =
         0.01962    0.00024    0.00013   -0.00366
AFIX  23
H5A   2    0.757716    0.964736    0.479882    11.00000   -1.20000
H5B   2    0.928845    0.857565    0.420852    11.00000   -1.20000
AFIX   0
HKLF 4




REM  b1701_0m_a.res in P2(1)/n
REM wR2 = 0.056624, GooF = S = 1.05609, Restrained GooF = 1.05609 for all data
REM R1 = 0.021515 for 2726 Fo > 4sig(Fo) and 0.025480 for all 3000 data
REM 64 parameters refined using 0 restraints

END

WGHT      0.0221      0.1124

REM Highest difference peak  0.441,  deepest hole -0.279,  1-sigma level  0.056
Q1    1   0.4916  0.5907  0.4274  11.00000  0.05    0.44
Q2    1   0.5939  0.8730  0.2768  11.00000  0.05    0.36
;
_shelx_res_checksum              14485
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S1 S 0.38966(3) 0.68650(2) 0.27249(2) 0.01335(4) Uani 1 1 d . . . . .
S2 S 0.55383(4) 0.77004(2) 0.50612(2) 0.01489(4) Uani 1 1 d . . . . .
C1 C 0.56245(13) 0.64485(6) 0.40421(5) 0.01228(10) Uani 1 1 d . . . . .
H1 H 0.759212 0.624679 0.390850 0.015 Uiso 1 1 calc R U . . .
C2 C 0.42412(14) 0.52745(6) 0.44841(6) 0.01485(11) Uani 1 1 d . . . . .
H2A H 0.414175 0.463008 0.389093 0.018 Uiso 1 1 calc R U . . .
H2B H 0.233158 0.548511 0.466960 0.018 Uiso 1 1 calc R U . . .
C3 C 0.60324(15) 0.81841(7) 0.23645(6) 0.01609(12) Uani 1 1 d . . . . .
H3A H 0.794568 0.788528 0.229304 0.019 Uiso 1 1 calc R U . . .
H3B H 0.537019 0.851191 0.162988 0.019 Uiso 1 1 calc R U . . .
C4 C 0.60509(15) 0.92505(6) 0.32057(6) 0.01712(12) Uani 1 1 d . . . . .
H4A H 0.412956 0.951614 0.331519 0.021 Uiso 1 1 calc R U . . .
H4B H 0.704645 0.997532 0.290267 0.021 Uiso 1 1 calc R U . . .
C5 C 0.74053(15) 0.88880(7) 0.43267(6) 0.01686(12) Uani 1 1 d . . . . .
H5A H 0.757716 0.964736 0.479882 0.020 Uiso 1 1 calc R U . . .
H5B H 0.928845 0.857565 0.420852 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
S1 0.01583(7) 0.01228(7) 0.01172(7) 0.00106(5) -0.00157(5) 0.00031(5)
S2 0.02055(8) 0.01261(7) 0.01149(7) -0.00013(5) 0.00044(5) -0.00209(6)
C1 0.0138(2) 0.0108(2) 0.0121(2) 0.00123(19) -0.00063(19) 0.0001(2)
C2 0.0159(3) 0.0122(2) 0.0161(3) 0.0033(2) -0.0028(2) -0.0023(2)
C3 0.0178(3) 0.0164(3) 0.0143(3) 0.0034(2) 0.0031(2) 0.0002(2)
C4 0.0197(3) 0.0121(3) 0.0197(3) 0.0039(2) 0.0025(2) -0.0010(2)
C5 0.0179(3) 0.0130(3) 0.0196(3) 0.0002(2) 0.0001(2) -0.0037(2)
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'
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
C3 S1 C1 98.75(3) . . ?
C5 S2 C1 99.00(3) . . ?
S1 C1 S2 112.72(3) . . ?
S1 C1 H1 108.6 . . ?
S2 C1 H1 108.6 . . ?
C2 C1 S1 108.15(4) . . ?
C2 C1 S2 110.05(4) . . ?
C2 C1 H1 108.6 . . ?
C1 C2 C2 113.12(7) . 3_666 ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C2 H2A 109.0 3_666 . ?
C2 C2 H2B 109.0 3_666 . ?
H2A C2 H2B 107.8 . . ?
S1 C3 H3A 108.8 . . ?
S1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 S1 113.96(5) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 112.86(6) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
S2 C5 H5A 108.8 . . ?
S2 C5 H5B 108.8 . . ?
C4 C5 S2 113.82(5) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
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 C1 1.8134(6) . ?
S1 C3 1.8119(7) . ?
S2 C1 1.8139(7) . ?
S2 C5 1.8111(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.5275(9) . ?
C2 C2 1.5301(13) 3_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5216(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5225(10) . ?
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
S1 C1 C2 C2 172.28(6) . . . 3_666 ?
S1 C3 C4 C5 66.34(7) . . . . ?
S2 C1 C2 C2 -64.19(8) . . . 3_666 ?
C1 S1 C3 C4 -60.25(6) . . . . ?
C1 S2 C5 C4 59.94(6) . . . . ?
C3 S1 C1 S2 61.41(4) . . . . ?
C3 S1 C1 C2 -176.69(5) . . . . ?
C3 C4 C5 S2 -66.06(7) . . . . ?
C5 S2 C1 S1 -61.41(4) . . . . ?
C5 S2 C1 C2 177.77(5) . . . . ?
