Preferred Bonding Motif for Indium Aminoethanethiolate Complexes: Structural Characterization of (Me2NCH2CH2S)2InX/SR (X = Cl, I; R = 4-MeC6H4, 4-MeOC6H4)
Briand, Glen G.; Cooper, Benjamin F. T.; MacDonald, David B. S.; Martin, Caleb D.; Schatte, Gabriele; Inorganic Chemistry 45 (2006) 8423–8429; doi:10.1021/ic061132h

data_4332953
_publ_section_title
;
 Preferred Bonding Motif for Indium Aminoethanethiolate Complexes:&#x00A0;
 Structural Characterization of (Me2NCH2CH2S)2InX/SR (X = Cl, I; R =
 4-MeC6H4, 4-MeOC6H4)
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8423
_journal_page_last               8429
_journal_paper_doi               10.1021/ic061132h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C8 H20 Cl In N2 S2'
_chemical_formula_sum            'C8 H20 Cl In N2 S2'
_chemical_formula_weight         358.65
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1160(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5150(2)
_cell_length_b                   9.6190(2)
_cell_length_c                   13.6770(3)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     1379.78(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-05), Ortep (SHELXTL-NT v6.10, Bruker AXS)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR-97 (A. Altomare, G. Cascarano et al.)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7258
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.6119
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.286
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0162P)^2^+6.8062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3801
_reflns_number_total             3989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061132hsup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4332953