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

data_4322264
_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_sum            'C18 H22 F18 In N O3'
_chemical_formula_weight         757.19
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.8930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7601(10)
_cell_length_b                   11.3221(8)
_cell_length_c                   17.8837(12)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      1.53
_cell_volume                     2753.2(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13056
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00031(13)
_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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0184P)^2^+2.3223P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                3906
_reflns_number_total             4556
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic990315j_3.cif
_cod_data_source_block           k416In[OCH(CF3)2]3(Htmp)
_cod_depositor_comments
;
 Replacing the '=46' prefix with the 'F' prefix in atom names.

 Antanas Vaitkus,
 2017-01-05
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_cod_database_code               4322264