Natural perovskite: (Ca^II^~0.95(1)~Ce^III^~0.011(2)~Na^I^~0.010(4)~)(Fe^III^~0.022(2)~Ti^IV^~0.98(1)~)O~3~
Gravina, Érica G.; Ayala, José D.; Fernandes, Nelson G.; Acta Crystallographica Section E 64 (2008) i65–; doi:10.1107/S1600536808026421

data_2219401
_publ_section_title
;Natural perovskite:
 (Ca^II^~0.95(1)~Ce^III^~0.011(2)~Na^I^~0.010(4)~)(Fe^III^~0.022(2)~Ti^IV^~0.98(1)~)O~3~
;
_journal_coeditor_code           MG2053
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i65
_journal_paper_doi               10.1107/S1600536808026421
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Na0.01 Ca0.96 Fe0.02 Ti0.98 Ce0.01 O3'
_chemical_formula_sum            'Ca0.96 Ce0.01 Fe0.02 Na0.01 O3 Ti0.98'
_chemical_formula_weight         136.40
_chemical_name_common            perovskite
_chemical_name_systematic
;
calcium caesium sodium iron titanium oxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3818(4)
_cell_length_b                   5.4431(4)
_cell_length_c                   7.6450(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.84
_cell_measurement_theta_min      4.63
_cell_volume                     223.95(3)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'XSCANS (Siemens, 1991)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2007)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2383
_diffrn_reflns_theta_full        56.84
_diffrn_reflns_theta_max         56.84
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0.75
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  60.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.936
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(SHELXL97; Sheldrick, 2008)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             262.9
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.009
_refine_diff_density_min         -2.882
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1527
_reflns_number_total             1594
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            mg2053.cif
_cod_data_source_block           I
_cod_database_code               2219401
_cod_database_fobs_code          2219401