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_4330369
_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         'C50 H59 O10 Sr, C10 H11 O2, C10 H12 O2'
_chemical_formula_sum            'C70 H82 O14 Sr'
_chemical_formula_weight         1234.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.157(5)
_cell_length_b                   14.714(4)
_cell_length_c                   21.812(5)
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     6390(3)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K.  2007)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51125
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction Ltd., 2009)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.80
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.80
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                7545
_reflns_number_total             14022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301218v_si_002_3.cif
_cod_data_source_block           CCDC878063
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4330369