New amidinate complexes of indium(III): Promising CVD precursors for transparent and conductive In2O3 thin films
Gebhard, Maximilian; Hellwig, Malte; Kroll, Alexander; Rogalla, Detlef; Winter, Manuela; Mallick, Bert; Ludwig, Arne; Wiesing, Martin; Wieck, Andreas D.; Grundmeier, Guido; Devi, Anjana; Dalton Trans.  (2017) –; doi:10.1039/C7DT01280B

data_7043167
_publ_section_title
;
 New amidinate complexes of indium(III): Promising CVD precursors for
 transparent and conductive In2O3 thin films
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01280B
_journal_year                    2017
_chemical_formula_moiety         'C16 H34 Cl In N4'
_chemical_formula_sum            'C16 H34 Cl In N4'
_chemical_formula_weight         432.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.735(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6991(3)
_cell_length_b                   12.9664(2)
_cell_length_c                   14.0745(4)
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    113.4(3)
_cell_measurement_theta_max      76.0690
_cell_measurement_theta_min      5.1960
_cell_volume                     2044.61(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.4(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -99.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  125.0000  -90.0000 97

  2 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000  -30.0000 45

  3 omega   12.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  150.0000 103

  4 omega   79.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  150.0000 79

  5 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 34

  6 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 34

  7 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 34

  8 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   30.0000 80

  9 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 34

 10 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 34

 11 omega   34.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 113

 12 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 34

 13 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000  120.0000 45

 14 omega   15.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   38.0000  -90.0000 102

 15 omega    8.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   77.0000    0.0000 112

 16 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 80

 17 omega   83.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 75

 18 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 76

 19 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 76

 20 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 76

 21 omega   52.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 106

 22 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000 -120.0000 45

 23 omega  -90.00   10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  111.0000  128.0000 100

 24 omega    8.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   77.0000  -90.0000 112

 25 omega   83.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 65

 26 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 34

 27 omega   38.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0553325000
_diffrn_orient_matrix_UB_12      0.0180606000
_diffrn_orient_matrix_UB_13      0.0855788000
_diffrn_orient_matrix_UB_21      -0.0184115000
_diffrn_orient_matrix_UB_22      0.1146762000
_diffrn_orient_matrix_UB_23      -0.0288503000
_diffrn_orient_matrix_UB_31      -0.1245415000
_diffrn_orient_matrix_UB_32      -0.0250551000
_diffrn_orient_matrix_UB_33      -0.0701261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.394
_diffrn_reflns_theta_min         5.218
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.446
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4048
_exptl_crystal_size_mid          0.2166
_exptl_crystal_size_min          0.1509
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+3.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2025
_reflns_number_total             2114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01280b2.cif
_cod_data_source_block           495f
_cod_database_code               7043167
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'In1 N4 C16 H34 Cl1'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'