Dicyanidobis(<i>N</i>,<i>N</i>'-dimethythiourea-κ<i>S</i>)mercury(II)
Riaz Malik, Muhammad; Ali, Saqib; Ahmad, Saeed; Altaf, Muhammad; Stoeckli-Evans, Helen; Acta Crystallographica Section E 66 (2010) m1060–m1061; doi:10.1107/S1600536810030424

data_2228063
_publ_section_title
;
 Dicyanidobis(<i>N</i>,<i>N</i>'-dimethythiourea-\k<i>S</i>)mercury(II)
;
_journal_coeditor_code           WM2389
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1060
_journal_page_last               m1061
_journal_paper_doi               10.1107/S1600536810030424
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg (C N)2 (C3 H8 N2 S)2]'
_chemical_formula_moiety         'C8 H16 Hg N6 S2'
_chemical_formula_sum            'C8 H16 Hg N6 S2'
_chemical_formula_weight         460.98
_chemical_name_systematic
;
Dicyanidobis(<i>N</i>,<i>N</i>'-dimethythiourea-\k<i>S</i>)mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.533(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1161(11)
_cell_length_b                   7.7533(5)
_cell_length_c                   14.0553(8)
_cell_measurement_reflns_used    12331
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.85
_cell_volume                     1544.32(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f- + \w- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8116
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.227
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS embedded in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.677
_refine_diff_density_min         -1.972
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+2.6833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                1411
_reflns_number_total             1451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2389.cif
_cod_data_source_block           I
_cod_original_cell_volume        1544.32(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228063
_cod_database_fobs_code          2228063