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_4323454
_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            'C27 H63 Cl2 O9 Ti2 Y'
_chemical_formula_weight         787.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.51(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.618(14)
_cell_length_b                   9.878(5)
_cell_length_c                   19.949(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4015(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe AED2'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3302
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.583
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1931
_refine_ls_wR_factor_obs         0.1762
_reflns_number_observed          2540
_reflns_number_total             3159
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613218_1.cif
_cod_data_source_block           comp_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1396P)^2^+0.0000P] 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^)+(0.1396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4015.4(42)
_cod_database_code               4323454