Synthesis and Characterization of (hfac)In(CH3)2: A Volatile Compound Useful for CVD of Indium and Indium-Containing Materials
Chongying Xu; Thomas H. Baum; Ilia Guzei; Arnold L. Rheingold; Inorganic Chemistry 39 (2000) 2008–2010; doi:10.1021/ic990266a

data_4320896
_publ_contact_author
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     Dr. Thomas H. Baum
     Advanced Technology Materials Inc.
     7 Commerce Drive
     Danbury, CT 06810
     USA
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_publ_section_title
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 Synthesis and Characterization of (hfac)In(CH3)2: A Volatile Compound
 Useful for CVD of Indium and Indium-Containing Materials
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2008
_journal_page_last               2010
_journal_paper_doi               10.1021/ic990266a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C7 H7 F6 In O2'
_chemical_formula_weight         351.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.2201(2)
_cell_length_b                   20.2201(2)
_cell_length_c                   11.72720(10)
_cell_measurement_temperature    223(2)
_cell_volume                     4794.69(8)
_computing_cell_refinement       Siemens/SAINT
_computing_data_collection       Siemens/SMART
_computing_data_reduction        Siemens/SAINT
_computing_molecular_graphics    XP-5.03
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'omega, phi'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8076
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.032
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+3.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0914
_refine_ls_wR_factor_obs         0.0762
_reflns_number_observed          2329
_reflns_number_total             2729
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990266a.cif
_cod_data_source_block           atm11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+3.5467P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+3.5467P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4320896