Synthesis of Functionalized Materials Using Aryloxo-Organometallic Compounds toward Spinel-like MM'2O4 (M = Ba2+, Sr2+; M' = In3+, Al3+) Double Oxides
Łukasz John; Magdalena Kosińska-Klähn; Lucjan B. Jerzykiewicz; Leszek Kępiński; Piotr Sobota; Inorganic Chemistry 51 (2012) 9820–9832; doi:10.1021/ic301218v

data_4330368
_publ_section_title
;
 Synthesis of Functionalized Materials Using Aryloxo-Organometallic
 Compounds toward Spinel-like MM'2O4 (M = Ba2+, Sr2+; M' = In3+, Al3+)
 Double Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9820
_journal_page_last               9832
_journal_paper_doi               10.1021/ic301218v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C24 H34 In2 O4'
_chemical_formula_sum            'C24 H34 In2 O4'
_chemical_formula_weight         616.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 117.41(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.075(4)
_cell_length_b                   9.496(3)
_cell_length_c                   17.503(4)
_cell_measurement_reflns_used    12675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2519.4(15)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.34 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.34 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.34 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer with Onyx CCD camera'
_diffrn_measurement_method       '\w and \f'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14845
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.34 (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+1.6004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                2685
_reflns_number_total             2984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301218v_si_002_2.cif
_cod_data_source_block           CCDC878065
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330368