Crystal structure of <i>catena</i>-poly[[diiodidomercury(II)]-μ-2,2'-dithiobis(pyridine <i>N</i>-oxide)-κ^2^<i>O</i>:<i>O</i>']
Seidel, Rüdiger W.; Oppel, Iris M.; Acta Crystallographica Section E 74 (2018) 433–435; doi:10.1107/S2056989018003055

data_2243632
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[diiodidomercury(II)]-\m-2,2'-dithiobis(pyridine
 <i>N</i>-oxide)-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           IS5492
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              433
_journal_page_last               435
_journal_paper_doi               10.1107/S2056989018003055
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Hg I2 (C10 H8 N2 O2 S2)]'
_chemical_formula_moiety         'C10 H8 Hg I2 N2 O2 S2'
_chemical_formula_sum            'C10 H8 Hg I2 N2 O2 S2'
_chemical_formula_weight         706.69
_chemical_name_systematic
;
<i>catena</i>-Poly[[diiodidomercury(II)]-\m-2,2'-dithiobis(pyridine
<i>N</i>-oxide)-\k^2^<i>O</i>:<i>O</i>']
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.887(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4207(3)
_cell_length_b                   18.7599(7)
_cell_length_c                   11.6463(4)
_cell_measurement_reflns_used    4297
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      32.0870
_cell_measurement_theta_min      3.5570
_cell_volume                     1592.12(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2016)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      108(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.767
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.805
_exptl_absorpt_correction_T_max  0.885353
_exptl_absorpt_correction_T_min  0.614397
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>ShxAbs</i>; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0469
_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/[\s^2^(Fo^2^)+(0.0045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                4209
_reflns_number_total             6430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5492sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1592.13(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243632
_shelx_estimated_absorpt_t_min   0.222
_shelx_estimated_absorpt_t_max   0.582
_shelx_hkl_checksum              8710
_shelx_res_checksum              70494
_cod_database_fobs_code 2243632