Transformation of Barium-Titanium Chloro-Alkoxide Compound to BaTiO3 Nanoparticles by BaCl2 Elimination.
Kosińska-Klähn, Magdalena; John, Lukasz; Drąg-Jarząbek, Anna; Utko, Józef; Petrus, Rafał; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Inorganic chemistry 53 (2014) 1630–1636; doi:10.1021/ic402987n

data_4337350
_publ_section_title
;
 Transformation of Barium-Titanium Chloro-Alkoxide Compound to BaTiO3
 Nanoparticles by BaCl2 Elimination.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1630
_journal_page_last               1636
_journal_paper_doi               10.1021/ic402987n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C116 H146 Ba4 O33 Ti2, 4(C7 H8)'
_chemical_formula_sum            'C144 H178 Ba4 O33 Ti2'
_chemical_formula_weight         3081.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.01(2)
_cell_angle_beta                 106.43(3)
_cell_angle_gamma                103.81(2)
_cell_formula_units_Z            1
_cell_length_a                   13.381(3)
_cell_length_b                   15.794(3)
_cell_length_c                   18.948(4)
_cell_measurement_reflns_used    16066
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.8269
_cell_measurement_theta_min      2.7837
_cell_volume                     3440.0(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26493
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.4272
_exptl_crystal_size_mid          0.1974
_exptl_crystal_size_min          0.0627
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+2.4755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                12713
_reflns_number_total             14640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402987n_si_002.cif
_cod_data_source_block           mkos105abs
_cod_database_code               4337350