#------------------------------------------------------------------------------
#$Date: 2022-04-20 02:10:13 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710068.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_7710068
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         'C9 H15 Cu Hg I3 N2 S2'
_chemical_formula_sum            'C9 H15 Cu Hg I3 N2 S2'
_chemical_formula_weight         860.18
_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
_audit_creation_date             2022-03-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.414(4)
_cell_angle_beta                 102.209(4)
_cell_angle_gamma                113.075(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3763(8)
_cell_length_b                   9.3131(8)
_cell_length_c                   14.2531(9)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.42
_cell_volume                     983.86(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            170613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.601
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.780
_exptl_absorpt_correction_T_max  0.5008
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7728.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0194
_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)+(0.0340P)²+0.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5621
_reflns_number_total             5724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00800a2.cif
_cod_data_source_block           mo_b2234_0m
_cod_original_cell_volume        983.86(14)
_cod_database_code               7710068
_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   0.351
_shelx_estimated_absorpt_t_min   0.110
_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 Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C)
;
_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
Hg1 Hg -0.02408(2) 0.49348(2) 0.85925(2) 0.02166(4) Uani 1 1 d . . . . .
I1 I 0.28534(2) 0.51489(2) 0.81554(2) 0.01794(4) Uani 1 1 d . . . . .
I2 I -0.34341(2) 0.39616(2) 0.72777(2) 0.02199(5) Uani 1 1 d . . . . .
I3 I -0.05308(2) 0.25039(2) 0.99111(2) 0.01817(4) Uani 1 1 d . . . . .
Cu1 Cu 0.31880(4) 0.75488(4) 0.71831(2) 0.01729(6) Uani 1 1 d . . . . .
S1 S 0.57311(8) 0.78126(7) 0.67046(4) 0.01347(10) Uani 1 1 d . . . . .
S2 S 0.85339(9) 1.02064(8) 0.59538(5) 0.01953(12) Uani 1 1 d . . . . .
N1 N 0.3730(3) 0.9439(3) 0.81487(18) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.0954(3) 0.6923(3) 0.61471(17) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.7470(3) 0.8564(3) 0.78536(18) 0.0161(4) Uani 1 1 d . . . . .
H1A H 0.735271 0.944831 0.822036 0.019 Uiso 1 1 calc R U . . .
H1B H 0.728581 0.771201 0.824871 0.019 Uiso 1 1 calc R U . . .
C2 C 0.9365(3) 0.9147(3) 0.7714(2) 0.0192(5) Uani 1 1 d . . . . .
H2A H 1.023694 0.942959 0.836098 0.023 Uiso 1 1 calc R U . . .
H2B H 0.946433 0.827030 0.732840 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9872(4) 1.0577(3) 0.7203(2) 0.0217(5) Uani 1 1 d . . . . .
H3A H 1.115312 1.094597 0.720310 0.026 Uiso 1 1 calc R U . . .
H3B H 0.974988 1.144509 0.758408 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6329(3) 0.9609(3) 0.61775(17) 0.0145(4) Uani 1 1 d . . . . .
H4 H 0.633621 1.048054 0.663694 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4890(4) 0.9263(3) 0.52263(18) 0.0175(4) Uani 1 1 d . . . . .
H5A H 0.494730 0.845730 0.475524 0.021 Uiso 1 1 calc R U . . .
H5B H 0.368873 0.881169 0.535453 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4003(4) 1.0514(3) 0.8713(2) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.4303(4) 1.1863(4) 0.9428(2) 0.0266(6) Uani 1 1 d . . . . .
H7A H 0.493288 1.285110 0.920550 0.040 Uiso 1 1 calc R U . . .
H7B H 0.503493 1.184053 1.005701 0.040 Uiso 1 1 calc R U . . .
H7C H 0.314368 1.180509 0.950226 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0376(4) 0.6564(3) 0.5572(2) 0.0204(5) Uani 1 1 d . . . . .
C9 C -0.2091(4) 0.6095(4) 0.4846(2) 0.0294(6) Uani 1 1 d . . . . .
H9A H -0.193186 0.592088 0.419186 0.044 Uiso 1 1 calc R U . . .
H9B H -0.250919 0.693727 0.489807 0.044 Uiso 1 1 calc R U . . .
H9C H -0.298153 0.511392 0.496228 0.044 Uiso 1 1 calc R U . . .
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'
Hg Hg -2.3894 9.2266 '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'
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
I1 Hg1 I3 110.012(7) . 2_567 ?
I1 Hg1 I3 97.896(7) . . ?
I2 Hg1 I1 124.575(9) . . ?
I2 Hg1 I3 114.807(8) . 2_567 ?
I2 Hg1 I3 108.012(8) . . ?
I3 Hg1 I3 95.807(9) 2_567 . ?
Cu1 I1 Hg1 95.257(10) . . ?
Hg1 I3 Hg1 84.192(8) 2_567 . ?
S1 Cu1 I1 99.420(19) . . ?
N1 Cu1 I1 107.18(7) . . ?
N1 Cu1 S1 109.73(8) . . ?
N2 Cu1 I1 108.34(7) . . ?
N2 Cu1 S1 117.13(7) . . ?
N2 Cu1 N1 113.64(10) . . ?
C1 S1 Cu1 102.58(9) . . ?
C1 S1 C4 99.30(11) . . ?
C4 S1 Cu1 104.63(8) . . ?
C4 S2 C3 98.95(12) . . ?
C6 N1 Cu1 178.3(2) . . ?
C8 N2 Cu1 177.4(2) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 S1 112.78(18) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.8(2) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S2 C3 H3A 108.6 . . ?
S2 C3 H3B 108.6 . . ?
C2 C3 S2 114.63(19) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
S1 C4 H4 109.2 . . ?
S2 C4 S1 110.85(13) . . ?
S2 C4 H4 109.2 . . ?
C5 C4 S1 107.52(16) . . ?
C5 C4 S2 110.69(17) . . ?
C5 C4 H4 109.2 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C5 C5 C4 112.6(3) 2_676 . ?
C5 C5 H5A 109.1 2_676 . ?
C5 C5 H5B 109.1 2_676 . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 178.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 179.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Hg1 I1 2.7280(3) . ?
Hg1 I2 2.6844(3) . ?
Hg1 I3 3.0222(3) . ?
Hg1 I3 2.8429(3) 2_567 ?
I1 Cu1 2.6729(4) . ?
Cu1 S1 2.3007(7) . ?
Cu1 N1 1.984(3) . ?
Cu1 N2 1.966(2) . ?
S1 C1 1.819(3) . ?
S1 C4 1.820(2) . ?
S2 C3 1.818(3) . ?
S2 C4 1.815(3) . ?
N1 C6 1.149(4) . ?
N2 C8 1.142(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.527(3) . ?
C5 C5 1.525(5) 2_676 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.458(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.461(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
Cu1 S1 C1 C2 -168.77(17) . . . . ?
Cu1 S1 C4 S2 169.84(10) . . . . ?
Cu1 S1 C4 C5 -69.06(17) . . . . ?
S1 C1 C2 C3 64.6(3) . . . . ?
S1 C4 C5 C5 173.0(3) . . . 2_676 ?
S2 C4 C5 C5 -65.8(3) . . . 2_676 ?
C1 S1 C4 S2 64.12(15) . . . . ?
C1 S1 C4 C5 -174.77(18) . . . . ?
C1 C2 C3 S2 -64.1(3) . . . . ?
C3 S2 C4 S1 -62.61(15) . . . . ?
C3 S2 C4 C5 178.17(17) . . . . ?
C4 S1 C1 C2 -61.4(2) . . . . ?
C4 S2 C3 C2 59.6(2) . . . . ?
