Cerium triborate, CeB~3~O~6~
Goriounova, Alexandra; Held, Peter; Becker, Petra; Bohatý, Ladislav; Acta Crystallographica, Section E 60 (2004) i134–i135; doi:10.1107/S1600536804024365

data_2204581
_publ_section_title
;
Cerium triborate, CeB~3~O~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i134
_journal_page_last               i135
_journal_paper_doi               10.1107/S1600536804024365
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Ce B3 O6'
_chemical_formula_moiety         'B3 Ce O6'
_chemical_formula_structural     'Ce (B3 O6)'
_chemical_formula_sum            'B3 Ce O6'
_chemical_formula_weight         268.55
_chemical_name_common
;
Cerium(III) trioxoborate
;
_chemical_name_systematic
;
Cerium(III) trioxoborate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.639(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4468(2)
_cell_length_b                   8.1266(3)
_cell_length_c                   7.9300(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      10.85
_cell_volume                     414.62(2)
_computing_cell_refinement       'MACH3 Server Software'
_computing_data_collection       'MACH3 Server Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010439
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            669
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.916
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.745
_refine_diff_density_min         -2.576
_refine_ls_extinction_coef       0.0045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0553P)^2^+8.1518P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                620
_reflns_number_total             628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6033.cif
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2204581
_amcsd_formula_title             CeB3O6