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_4307066
_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            'C20 H28 Ba O10'
_chemical_formula_weight         565.76
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.567(3)
_cell_length_b                   26.263(2)
_cell_length_c                   7.251(4)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     2494.6(15)
_computing_cell_refinement       'SAINTPLUS  (Bruker AXS, 1999)'
_computing_data_collection       'SMART      (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS  (Bruker AXS, 1999)'
_computing_molecular_graphics    'ORTEP for Windows v1.074 (L.J. Farrugia 1997)'
_computing_publication_material
'WinGX v1.64.05(L.J. Farrugia,J. Appl. Cryst.,1999,32, 837)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8225
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.446
_refine_diff_density_min         -3.525
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0768
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+19.1375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1636
_refine_ls_wR_factor_obs         0.1574
_reflns_number_observed          3358
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615630si20070112_024953_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C40 H56 Ba2 O20'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1131.53
_cod_database_code               4307066