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_4330367
_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         'C44 H56 Ba In2 O8'
_chemical_formula_sum            'C44 H56 Ba In2 O8'
_chemical_formula_weight         1079.87
_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                 91.08(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   40.809(8)
_cell_length_b                   12.708(4)
_cell_length_c                   42.708(9)
_cell_measurement_reflns_used    12653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78
_cell_measurement_theta_min      3
_cell_volume                     22144(9)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            110410
_diffrn_reflns_theta_full        76.84
_diffrn_reflns_theta_max         76.84
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    15.482
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             10760
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         22742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.781
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                11538
_reflns_number_total             22742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301218v_si_002_1.cif
_cod_data_source_block           CCDC878064
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C220 H280 Ba5 In10 O40'
_cod_original_formula_weight         5399.34
_cod_original_formula_moiety         '5(C44 H56 Ba In2 O8)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330367