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

data_4322262
_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            'C24 H36 F18 In2 O6'
_chemical_formula_weight         992.17
_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                 115.877(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3967(13)
_cell_length_b                   18.3406(11)
_cell_length_c                   20.0887(13)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.53
_cell_volume                     7092.9(8)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15701
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+172.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                4364
_reflns_number_total             5207
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic990315j_1.cif
_cod_data_source_block           k435[In{OMe2(CF3)}3]2
_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               4322262