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_4332955
_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         'C15 H27 In N2 S3'
_chemical_formula_sum            'C15 H27 In N2 S3'
_chemical_formula_weight         446.39
_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
_cell_angle_alpha                92.147(3)
_cell_angle_beta                 104.192(3)
_cell_angle_gamma                95.171(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4499(3)
_cell_length_b                   10.2419(5)
_cell_length_c                   13.1509(6)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     967.00(8)
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_molecular_graphics
' Cameron (WinGX v1.70-01), Ortep (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.70-01 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_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_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.111684
_diffrn_orient_matrix_UB_12      0.04523
_diffrn_orient_matrix_UB_13      -0.181481E-1
_diffrn_orient_matrix_UB_21      0.464782E-1
_diffrn_orient_matrix_UB_22      0.378338E-1
_diffrn_orient_matrix_UB_23      0.740246E-1
_diffrn_orient_matrix_UB_31      0.688484E-1
_diffrn_orient_matrix_UB_32      -0.785547E-1
_diffrn_orient_matrix_UB_33      0.19142E-1
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6143
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0245(18)
_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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0355P)^2^+3.7640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                5521
_reflns_number_total             6143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061132hsup1.cif
_cod_data_source_block           5
_cod_database_code               4332955