Structural Diversity within Analogous Compounds: Syntheses and Studies of M(SCH2CH2NH2)Cl (M = Zn, Cd, Hg)
Fleischer, Holger; Hardt, Sylvia; Schollmeyer, Dieter; Inorganic Chemistry 45 (2006) 8318–8325; doi:10.1021/ic0604765

data_4332529
_publ_section_title
;
 Structural Diversity within Analogous Compounds:&#x00A0; Syntheses and
 Studies of M(SCH2CH2NH2)Cl (M = Zn, Cd, Hg)
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8318
_journal_page_last               8325
_journal_paper_doi               10.1021/ic0604765
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C2 H9 Cl3 Hg1.5 N O S'
_chemical_formula_weight         502.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                109.956(2)
_cell_angle_beta                 102.519(2)
_cell_angle_gamma                99.186(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8445(3)
_cell_length_b                   8.7229(3)
_cell_length_c                   8.9438(4)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.5
_cell_volume                     473.84(4)
_computing_cell_refinement       saint
_computing_data_collection       smart
_computing_data_reduction        saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'smart CCD'
_diffrn_measurement_method       'CCD Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7596
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    25.303
_exptl_absorpt_correction_T_max  0.096
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.357
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1160
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1778
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604765sup4.cif
_cod_data_source_block           hfr654
_cod_original_cell_volume        473.84(3)
_cod_original_formula_sum        'C2 H9 Cl3 Hg1.50 N O S'
_cod_database_code               4332529