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_4332956
_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 O S3'
_chemical_formula_sum            'C15 H27 In N2 O S3'
_chemical_formula_weight         462.39
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.15980(10)
_cell_length_b                   8.78400(10)
_cell_length_c                   31.3428(3)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5084
_cell_measurement_theta_min      0.64963
_cell_volume                     1971.20(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      0.467472E-1
_diffrn_orient_matrix_UB_12      0.53883E-2
_diffrn_orient_matrix_UB_13      -0.105537
_diffrn_orient_matrix_UB_21      0.131369
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.386679E-1
_diffrn_orient_matrix_UB_31      0.80099E-2
_diffrn_orient_matrix_UB_32      -0.31447E-1
_diffrn_orient_matrix_UB_33      -0.180833E-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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11140
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 2791 Friedel pairs'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.3676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                5423
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061132hsup1.cif
_cod_data_source_block           6
_cod_database_code               4332956