Cysteamine and Its Homoleptic Complexes with Group 12 Metal Ions. Differences in the Coordination Chemistry of ZnII, CdII, and HgII with a Small N,S-Donor Ligand
Holger Fleischer; Yvonne Dienes; Bernd Mathiasch; Volker Schmitt; Dieter Schollmeyer; Inorganic Chemistry 44 (2005) 8087–8096; doi:10.1021/ic050814m

data_4309855
_publ_section_title
;
Cysteamine and Its Homoleptic Complexes with Group 12 Metal Ions.
Differences in the Coordination Chemistry of ZnII, CdII, and HgII with a
Small N,S-Donor Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8087
_journal_page_last               8096
_journal_paper_doi               10.1021/ic050814m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C2 H7 N S'
_chemical_formula_weight         77.14
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.187(4)
_cell_length_b                   9.3113(8)
_cell_length_c                   8.847(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      73
_cell_measurement_theta_min      65
_cell_volume                     419.7(4)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            929
_diffrn_reflns_theta_full        73.77
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         9.53
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.077
_exptl_absorpt_correction_T_max  0.2934
_exptl_absorpt_correction_T_min  0.1580
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details   'Corinc (Dr\"ager, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       0.030(6)
_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   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         832
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0513
_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^)+(0.1085P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1338
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                832
_reflns_number_total             832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050814msi20050520_041617.cif
_cod_data_source_block           hfr542
_cod_depositor_comments
;

2020-11-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C8 H28 N4 S4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     308.58
_cod_database_code               4309855