New Methacrylate-Functionalized Ba and Ba-Ti Oxoclusters as Potential Nanosized Building Blocks for Inorganic-Organic Hybrid Materials: Synthesis and Characterization
Alberto Albinati; Francesco Faccini; Silvia Gross; Guido Kickelbick; Silvia Rizzato; Alfonso Venzo; Inorganic Chemistry 46 (2007) 3459–3466; doi:10.1021/ic0615630

data_4307067
_publ_contact_author_address
;
 Istituto di Scienze e Tecnologie Molecolari, ISTM-CNR, 
 Dipartimento di Scienze Chimiche,Universita' degli Studi di Padova, 
 via Marzolo, 1, Padova, Italy and INSTM
;
_publ_contact_author_email       silvia.gross@unipd.it
_publ_contact_author_name        'Silvia Gross'
_publ_section_title
;
New Methacrylate-Functionalized Ba and Ba-Ti Oxoclusters as Potential
Nanosized Building Blocks for Inorganic-Organic Hybrid Materials:
Synthesis and Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3459
_journal_page_last               3466
_journal_paper_doi               10.1021/ic0615630
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C88 H118 Ba2 O57 Ti10'
_chemical_formula_weight         2841.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4641(5)
_cell_length_b                   31.1688(11)
_cell_length_c                   31.0116(11)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      43.38
_cell_measurement_theta_min      5.54
_cell_volume                     13961.9(8)
_computing_cell_refinement       'Bruker-AXS SAINT Software'
_computing_data_collection       'Bruker-AXS SMART Software'
_computing_data_reduction        'Bruker-AXS SAINT Software'
_computing_molecular_graphics    'Ortep-III, Diamond 3.0'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 CCD_plate
_diffrn_measurement_device_type  'bruker apex CCD'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64562
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5736
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         16972
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_obs          0.0726
_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^)+(0.1186P)^2^+5.5045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1811
_refine_ls_wR_factor_ref         0.2176
_reflns_number_observed          9435
_reflns_number_total             16972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615630si20070112_024953_2.cif
_cod_data_source_block           1
_cod_database_code               4307067