Nioboaeschynite-(Ce), Ce(NbTi)O~6~
Morrison, Shaunna M.; Downs, Robert T.; Domanik, Kenneth J.; Yang, Hexiong; Doell, Donald; Acta Crystallographica Section E 68 (2012) i64–i65; doi:10.1107/S1600536812031765

data_2236008
_publ_section_title
;
 Nioboaeschynite-(Ce), Ce(NbTi)O~6~
;
_journal_coeditor_code           WM2645
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i64
_journal_page_last               i65
_journal_paper_doi               10.1107/S1600536812031765
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ca0.25 Ce0.79 (Nb1.14 Ti0.86) O6'
_chemical_formula_sum            'Ca0.25 Ce0.79 Nb1.14 O6 Ti0.86'
_chemical_formula_weight         363.83
_chemical_name_common            Nioboaeschynite-(Ce)
_chemical_name_systematic
;
calcium cerium(III) niobium(V) titanium(IV) hexaoxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0563(15)
_cell_length_b                   7.5600(10)
_cell_length_c                   5.3637(7)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      4.55
_cell_volume                     448.33(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3666
_diffrn_reflns_theta_full        32.81
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         4.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.055
_exptl_absorpt_correction_T_max  0.5840
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            'Metallic Gray'
_exptl_crystal_density_diffrn    5.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         883
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0239P)^2^+1.5250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                737
_reflns_number_total             883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2645.cif
_cod_data_source_block           I
_cod_database_code               2236008
_cod_database_fobs_code          2236008