Indium Fluoroalkoxide Compounds
Liliana A. Mîinea; Seigi Suh; David M. Hoffman; Inorganic Chemistry 38 (1999) 4447–4454; doi:10.1021/ic990315j

data_4322263
_publ_section_title
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 Indium Fluoroalkoxide Compounds
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4447
_journal_page_last               4454
_journal_paper_doi               10.1021/ic990315j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C4 H12 N +, C16 H15 N O4 F24 In -, C4 H10 O'
_chemical_formula_sum            'C24 H37 F24 In N2 O5'
_chemical_formula_weight         1004.38
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.3940(10)
_cell_angle_beta                 89.8450(10)
_cell_angle_gamma                78.8460(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6785(6)
_cell_length_b                   10.8725(6)
_cell_length_c                   19.4295(11)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      1.07
_cell_volume                     1970.5(2)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8765
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat column'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0349P)^2^+2.7091P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4893
_reflns_number_total             5489
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic990315j_2.cif
_cod_data_source_block
k406[t-BuNH3][In{OCH(CF3)2}4(NH2-t-Bu)]=B7diethyl_ether
_cod_depositor_comments
;
 Replacing the '=46' prefix with the 'F' prefix in atom names.

 Antanas Vaitkus,
 2017-01-05
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_cod_original_formula_sum        'C24 H37 N2 O5 F24 In'
_cod_database_code               4322263