(Tb~0.9~,Er~0.1~)~4~TiO(O^<i>i^</i>Pr)~14~, a Novel Pentanuclear Oxo‒Alkoxide
Marat Moustiakimov; Mikael Kritikos; Gunnar Westin; Acta Crystallographica Section C 54 (1998) 29–31; doi:10.1107/S0108270197010664

data_2006898
_publ_contact_author
; Mikael Kritikos
  Structural Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
_publ_section_title
;
 (Tb~0.9~,Er~0.1~)~4~TiO(O^<i>i^</i>Pr)~14~, a Novel Pentanuclear
 Oxo--Alkoxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              29
_journal_page_last               31
_journal_paper_doi               10.1107/S0108270197010664
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Er0.40 Tb3.60 Ti O (C3 H7 O)14]'
_chemical_formula_sum            'C42 H98 Er0.4 O15 Tb3.6 Ti'
_chemical_formula_weight         1530.12
_chemical_name_systematic
; (\m~5~-oxo)-bis(\m~3~-isopropoxo)-hexakis(\m~2~-isopropoxo)
-hexakis(isopropoxy)-tetra-terbium(III)-titanium
(\m~5~-oxo)-bis(\m~3~-isopropoxo)-hexakis(\m~2~-isopropoxo)
-hexakis(isopropoxy)-tetra-erbium(III)-titanium
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_audit_creation_method           'X-RED, SHELXL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4236(9)
_cell_length_b                   21.4236(9)
_cell_length_c                   25.757(3)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      11.6
_cell_volume                     11821.7(15)
_computing_cell_refinement       'DIF4 (STOE, 1990)'
_computing_data_collection       'DIF4 (STOE, 1990)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       STOE-4
_diffrn_measurement_method
'2theta/omega scans (width  = 0.81-0.99\% in omega)'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            16499
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        9.2
_diffrn_standards_interval_time  360
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.00
_exptl_absorpt_correction_T_max  0.1574
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6026
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.825
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.018(13)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          .0238
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_obs         .0597
_reflns_number_observed          2678
_reflns_number_total             3607
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1489.cif
_cod_data_source_block           TB4TIO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0430P)^2^] 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^)+(0.0430P)^2^]
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        11821.8(17)
_cod_original_formula_sum        'C42 H98 Er0.40 O15 Tb3.60 Ti'
_cod_database_code               2006898