Supramolecular association in organomercury(ii) 1,1-dithiolates. Complementarity between Hg?S and hydrogen bonding interactions in organomercury(ii) 2-amino-cyclopent-1-ene-1-carbodithioates
Sing Lai, Chian; Tiekink, Edward R. T.; CrystEngComm 5 (2003) 253–; doi:10.1039/b305363f

data_7204687
_publ_section_title
;
 Supramolecular association in organomercury(ii) 1,1-dithiolates.
 Complementarity between Hg?S and hydrogen bonding interactions in
 organomercury(ii) 2-amino-cyclopent-1-ene-1-carbodithioates
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              253
_journal_paper_doi               10.1039/b305363f
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         MeHg(S2CC5H6NH2)
_chemical_formula_sum            'C7 H11 Hg N S2'
_chemical_formula_weight         373.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 91.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3186(14)
_cell_length_b                   12.7707(15)
_cell_length_c                   12.3438(13)
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.7
_cell_volume                     1941.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Bruker SHEXLTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15443
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.224
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.07
_refine_diff_density_min         -3.22
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       0.00150(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                3400
_reflns_number_total             5650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b305363f.txt
_cod_data_source_block           MeHg(S2CC5H6NH2)-polymorph_b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204687