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_4337349
_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         'C42 H98 Ba4 Cl4 O29 Ti2'
_chemical_formula_sum            'C42 H98 Ba4 Cl4 O29 Ti2'
_chemical_formula_weight         1854.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                107.28(2)
_cell_angle_beta                 102.530(10)
_cell_angle_gamma                112.24(2)
_cell_formula_units_Z            1
_cell_length_a                   12.377(4)
_cell_length_b                   12.681(4)
_cell_length_c                   13.374(5)
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1721.6(11)
_computing_cell_refinement
'Oxford Diffraion software, CrystAlis 1.171.31'
_computing_data_collection
'Oxford Diffraion software, CrystAlis 1.171.31'
_computing_data_reduction
'Oxford Diffraion software, CrystAlis 1.171.31'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17635
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED V1.171.33, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0283P)^2^+1.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                5321
_reflns_number_total             6081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402987n_si_003.cif
_cod_data_source_block           ad13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1721.6(10)
_cod_database_code               4337349