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_7204686
_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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4810(6)
_cell_length_b                   12.2434(10)
_cell_length_c                   10.8863(9)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.6
_cell_volume                     945.44(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7802
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.657
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flattened octahedron'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.70
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.031
_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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                2285
_reflns_number_total             2753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b305363f.txt
_cod_data_source_block           MeHg(S2CC5H6NH2)-polymorph_a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204686