A new titanoniobate ion—completing the series [Nb10O28]6−, [TiNb9O28]7− and [Ti2Nb8O28]8−
Ohlin, C. André; Villa, Eric M.; Fettinger, James C.; Casey, William H.; Dalton Transactions  (2009) 2677–2678; doi:10.1039/b900465c

data_7000996
_publ_section_title
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 A new titanoniobate ion---completing the series [Nb10O28]6&#x2212;,
 [TiNb9O28]7&#x2212; and [Ti2Nb8O28]8&#x2212;
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_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2677
_journal_page_last               2678
_journal_paper_doi               10.1039/b900465c
_journal_year                    2009
_chemical_formula_moiety         'Nb9 O28 Ti, 7(C4 H12 N), 22(H2 O)'
_chemical_formula_sum            'C28 H128 N7 Nb9 O50 Ti'
_chemical_formula_weight         2247.46
_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                90.020(2)
_cell_angle_beta                 105.549(2)
_cell_angle_gamma                89.966(2)
_cell_formula_units_Z            2
_cell_length_a                   13.583(2)
_cell_length_b                   19.893(4)
_cell_length_c                   15.513(3)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.94
_cell_volume                     4038.3(13)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'Apex2 (2.2-0) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35282
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2008/3 (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.721
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18438
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0294P)^2^+21.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                16888
_reflns_number_total             18438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900465c.txt
_cod_data_source_block           jf1660ffmi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        4038.4(12)
_cod_database_code               7000996