Synthesis and Characterization of New Alkoxotitanates of Yttrium, Barium, and Copper: Single Crystal X-ray Diffraction Structures of Cl2Y{Ti2(OPri)9}, {Ti(OPri)5}Ba{Ti2(OPri)9}, and ClCu{Ti2(OPri)9}
Michael Veith; Sanjay Mathur; Volker Huch; Inorganic Chemistry 36 (1997) 2391–2399; doi:10.1021/ic9613218

data_4323456
_publ_section_title
;
 Synthesis and Characterization of New Alkoxotitanates of Yttrium, Barium,
 and Copper: Single Crystal X-ray Diffraction Structures of
 Cl2Y{Ti2(OPri)9}, {Ti(OPri)5}Ba{Ti2(OPri)9}, and ClCu{Ti2(OPri)9}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1021/ic9613218
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C30 H70 Ba O10 Ti2'
_chemical_formula_weight         824.00
_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
_cell_angle_alpha                86.08(3)
_cell_angle_beta                 89.15(3)
_cell_angle_gamma                83.36(3)
_cell_formula_units_Z            2
_cell_length_a                   11.850(2)
_cell_length_b                   13.888(3)
_cell_length_c                   18.716(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3052.3(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe IPDS'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30291
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         11160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          0.0731
_refine_ls_shift/esd_max         -1.056
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+3.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2228
_refine_ls_wR_factor_obs         0.2150
_reflns_number_observed          9871
_reflns_number_total             11160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613218_3.cif
_cod_data_source_block           comp_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+3.1292P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+3.1292P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2020-09-22
Z value changed to be consistent with given formula 
                 miguel
;
_cod_original_formula_units_Z            4
_cod_database_code               4323456