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
Viau, Lydie; Knorr, Michael; Knauer, Lena; Brieger, Lukas; Strohman, Carsten; Dalton Transactions  (2022) –; doi:10.1039/D2DT00800A

data_7710069
_publ_section_title
;
 2,2&#x2019;-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         'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_sum            'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_weight         1776.46
_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             2022-03-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.914(3)
_cell_angle_beta                 95.043(5)
_cell_angle_gamma                94.515(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8483(8)
_cell_length_b                   14.9259(16)
_cell_length_c                   15.2501(13)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.66
_cell_volume                     2098.7(3)
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       '\w and \f 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  0.0705
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            732333
_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         32.499
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.924
_exptl_absorpt_correction_T_max  0.5699
_exptl_absorpt_correction_T_min  0.2777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.4873.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0153
_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/[\s^2^(Fo^2^)+(0.0150P)^2^+1.6135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14710
_reflns_number_total             15174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00800a2.cif
_cod_data_source_block           mo_c0176_0m
_cod_database_code               7710069
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.261
_shelx_estimated_absorpt_t_min   0.183
_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. Uiso/Uaniso restraints and constraints
Uanis(I4A) = Uanis(I4B)
3. Others
 Sof(C9B)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=1-FVAR(1)
 Sof(C9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=FVAR(1)
 Sof(Hg1B)=Sof(Hg2B)=Sof(I2B)=Sof(I3B)=Sof(I4B)=Sof(I5B)=Sof(I6B)=1-FVAR(2)
 Sof(Hg1A)=Sof(Hg2A)=Sof(I2A)=Sof(I3A)=Sof(I4A)=Sof(I5A)=Sof(I6A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C10B(H10A,
 H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C21(H21A,H21B), C10A(H10C,H10D)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11B(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C11A(H11D,H11E,H11F)
;
_shelx_res_checksum              83405
_olex2_submission_special_instructions 'No special instructions were received'