Fergusonite-type CeNbO4+δ: Single crystal growth, symmetry revision and conductivity
Bayliss, Ryan D.; Pramana, Stevin S.; An, Tao; Wei, Fengxia; Kloc, Christian L.; White, Andrew J.P.; Skinner, Stephen J.; White, Timothy J.; Baikie, Tom; Journal of Solid State Chemistry 204 (2013) 291–297; doi:10.1016/j.jssc.2013.06.022

data_1562596
_publ_section_title
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 Fergusonite-type CeNbO4+\d: Single crystal growth, symmetry revision and
 conductivity
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               297
_journal_paper_doi               10.1016/j.jssc.2013.06.022
_journal_volume                  204
_journal_year                    2013
_chemical_absolute_configuration .
_chemical_formula_sum            'Ce Nb O4'
_chemical_formula_weight         297.03
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 130.5301(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2609(3)
_cell_length_b                   11.4032(4)
_cell_length_c                   5.1621(2)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      3.57
_cell_volume                     324.86(2)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3251
_diffrn_reflns_theta_full        34.22
_diffrn_reflns_theta_max         36.5
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    17.189
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '"
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.73
_refine_diff_density_min         -1.99
_refine_ls_extinction_coef       2490(70)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.31
_refine_ls_goodness_of_fit_ref   2.43
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.0113
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                740
_reflns_number_total             773
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2013-204-291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'Ce1 Nb1 O4'
_cod_database_code               1562596