Relation between Intramolecular NH...S Hydrogen Bonds and Coordination Number in Mercury(II) Complexes with Carbamoylbenzenethiol Derivatives
Masahiro Kato; Kazunori Kojima; Taka-aki Okamura; Hitoshi Yamamoto; Takeshi Yamamura; Norikazu Ueyama; Inorganic Chemistry 44 (2005) 4037–4044; doi:10.1021/ic0481780

data_4308862
_publ_section_title
;
Relation between Intramolecular NH...S Hydrogen Bonds and Coordination
Number in Mercury(II) Complexes with Carbamoylbenzenethiol Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4037
_journal_page_last               4044
_journal_paper_doi               10.1021/ic0481780
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H24 Hg N2 O2 S2'
_chemical_formula_weight         685.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue Dec 21 23:22:12 2004'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.389(13)
_cell_angle_beta                 100.939(18)
_cell_angle_gamma                92.295(17)
_cell_formula_units_Z            1
_cell_length_a                   4.6960(13)
_cell_length_b                   11.8346(18)
_cell_length_c                   12.327(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.2
_cell_volume                     651.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4195
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    6.091
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2023
_reflns_number_total             3778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481780si20041224_115539.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4308862