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_7043168
_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         'C17 H37 In N4'
_chemical_formula_sum            'C17 H37 In N4'
_chemical_formula_weight         412.32
_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                 106.885(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7664(8)
_cell_length_b                   12.9424(6)
_cell_length_c                   14.2147(10)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    113.3(6)
_cell_measurement_theta_max      75.9650
_cell_measurement_theta_min      3.2090
_cell_volume                     2071.4(2)
_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      113.3(6)
_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 0.973
_diffrn_measurement_details
;
  1 omega -124.00  -79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000   60.0000 45

  2 omega    2.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302 -125.0000  -60.0000 97

  3 omega   12.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000   60.0000 103

  4 omega   35.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 81

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

  6 omega   35.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 81

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

  8 omega   83.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 75

  9 omega   85.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 73

 10 omega   39.00  143.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 104

 11 omega -120.00   -8.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000 -150.0000 112

 12 omega  -68.00   35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302   38.0000  150.0000 103

 13 omega   12.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  150.0000 103

 14 omega   82.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 76

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

 16 omega   38.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 39

 17 omega   79.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 79

 18 omega   85.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 73

 19 omega   83.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 75

 20 omega   12.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  -30.0000 71
;
_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      -0.0591293000
_diffrn_orient_matrix_UB_12      0.0072665000
_diffrn_orient_matrix_UB_13      0.0833114000
_diffrn_orient_matrix_UB_21      -0.0003631000
_diffrn_orient_matrix_UB_22      -0.1187243000
_diffrn_orient_matrix_UB_23      0.0065093000
_diffrn_orient_matrix_UB_31      0.1233766000
_diffrn_orient_matrix_UB_32      0.0030432000
_diffrn_orient_matrix_UB_33      0.0765972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.830
_diffrn_reflns_theta_min         5.207
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.123
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.114
_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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4731
_exptl_crystal_size_mid          0.2283
_exptl_crystal_size_min          0.1752
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0312P)^2^+5.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2039
_reflns_number_total             2126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01280b2.cif
_cod_data_source_block           494ff
_cod_original_cell_volume        2071.3(2)
_cod_database_code               7043168
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'In1 N4 C17 H37'
_reflns_odcompleteness_completeness 100.00
_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. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H9C(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
3.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), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'