The crystal structure of catena-poly[chlorido-(μ2-5-methyl-1,3,4-thiadiazole-2-thiolato-κ2 S:N)mercury(II)], C3H3ClHgN2S2
Liu, Lian-Wei; Zhao, Bang-Tun; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 547–548; doi:10.1515/ncrs-2017-0277

data_8106212
_publ_section_title
;
 The crystal structure of
 catena-poly[chlorido-(\m2-5-methyl-1,3,4-thiadiazole-2-thiolato-\k2
 S:N)mercury(II)], C3H3ClHgN2S2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_paper_doi               10.1515/ncrs-2017-0277
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C3 H3 Cl Hg N2 S2'
_chemical_formula_sum            'C3 H3 Cl Hg N2 S2'
_chemical_formula_weight         367.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.794(8)
_cell_length_b                   4.0798(17)
_cell_length_c                   10.093(4)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      0.8917
_cell_measurement_theta_min      0.6571
_cell_volume                     773.9(6)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[2]'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)[3]'
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.962
_exptl_absorpt_coefficient_mu    20.685
_exptl_absorpt_correction_T_max  0.4185
_exptl_absorpt_correction_T_min  0.1315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   0.8714
_exptl_transmission_factor_min   0.5892
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       .
_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     84
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0437
_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/[\s^2^(Fo^2^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1354
_reflns_number_total             1849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0277_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        773.8(6)
_cod_database_code               8106212
_shelx_estimated_absorpt_t_max   0.418
_shelx_estimated_absorpt_t_min   0.132
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(2)
 0.09(2)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              6156
_shelx_hkl_checksum              83134
_olex2_submission_special_instructions 'No special instructions were received'