General Synthesis of Homoleptic Indium Alkoxide Complexes and the Chemical Vapor Deposition of Indium Oxide Films
Seigi Suh; David M. Hoffman; Journal of the American Chemical Society 122 (2000) 9396–9404; doi:10.1021/ja000845a

data_4116169
_publ_section_title
;
 General Synthesis of Homoleptic Indium Alkoxide Complexes and the
 Chemical Vapor Deposition of Indium Oxide Films
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9396
_journal_page_last               9404
_journal_paper_doi               10.1021/ja000845a
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C44 H73 N2 O3 In, 1/2 C7 H8'
_chemical_formula_sum            'C47.5 H77 In N2 O3'
_chemical_formula_weight         838.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1308(13)
_cell_length_b                   12.6401(7)
_cell_length_c                   32.2968(18)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.29
_cell_volume                     9604.9(9)
_computing_cell_refinement       'Siemens SAINT software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Siemens SAINT software (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21257
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.000118(15)
_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   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+11.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                5837
_reflns_number_total             7159
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ja000845a_4.cif
_cod_data_source_block           k404_In(O-i-Pr2Ph)3(H2N-t-Bu)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'momoclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C47.50 H77 In N2 O3'
_cod_database_code               4116169