#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2204581.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2204581 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _[local]_cod_cif_authors_sg_H-M 'I 2/a' loop_ _publ_author_name 'Goriounova, Alexandra' 'Held, Peter' 'Becker, Petra' 'Bohat\'y, Ladislav' _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_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 _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)' _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) _[local]_cod_data_source_file wm6033.cif loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Ce 0.2500 0.29964(4) 0.5000 0.0067(2) Uani d S Ce O1 -0.1073(6) 0.3855(5) 0.6059(5) 0.0101(7) Uani d . O O2 0.2955(7) 0.0857(5) 0.2972(5) 0.0127(8) Uani d . O O3 0.6110(7) 0.1863(5) 0.6024(6) 0.0100(8) Uani d . O B1 0.3558(9) -0.0683(7) 0.2735(8) 0.0074(10) Uani d . B B2 0.7500 0.2786(11) 0.5000 0.0072(14) Uani d S B loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ce 0.0045(3) 0.0058(3) 0.0098(3) 0.000 -0.00011(14) 0.000 O1 0.0089(17) 0.0093(17) 0.0120(16) -0.0023(14) -0.0004(13) -0.0006(14) O2 0.017(2) 0.0074(17) 0.0136(18) 0.0048(15) 0.0005(14) -0.0012(14) O3 0.0056(18) 0.0101(18) 0.014(2) 0.0014(13) 0.0003(14) 0.0046(13) B1 0.005(2) 0.006(2) 0.011(2) -0.0006(17) -0.0015(18) 0.0017(18) B2 0.002(3) 0.010(3) 0.010(3) 0.000 0.002(3) 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ce O2 . 2.399(4) y Ce O2 2_556 2.399(4) ? Ce O2 7 2.534(4) y Ce O2 8 2.534(4) ? Ce O3 2_556 2.586(4) ? Ce O3 . 2.586(4) y Ce O1 2_556 2.597(4) ? Ce O1 . 2.597(4) y Ce O1 6_665 2.828(4) ? Ce O1 5_566 2.828(4) y Ce B1 8 3.122(6) ? Ce B1 7 3.122(6) ? B1 O1 3_544 1.416(7) y B1 O2 . 1.328(7) y B2 O1 1_655 1.486(7) y B2 O3 2_656 1.456(6) y loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Ce O2 . 2_556 87.1(2) ? O2 Ce O2 . 7 69.80(16) ? O2 Ce O2 2_556 7 151.42(14) ? O2 Ce O2 . 8 151.42(14) ? O2 Ce O2 2_556 8 69.80(16) ? O2 Ce O2 7 8 136.86(19) ? O2 Ce O3 . 2_556 71.16(15) ? O2 Ce O3 2_556 2_556 78.84(15) ? O2 Ce O3 7 2_556 77.88(15) ? O2 Ce O3 8 2_556 118.17(15) ? O2 Ce O3 . . 78.84(15) ? O2 Ce O3 2_556 . 71.16(14) ? O2 Ce O3 7 . 118.17(15) ? O2 Ce O3 8 . 77.88(15) ? O3 Ce O3 2_556 . 138.24(19) ? O2 Ce O1 . 2_556 80.17(15) ? O2 Ce O1 2_556 2_556 124.08(14) ? O2 Ce O1 7 2_556 69.71(14) ? O2 Ce O1 8 2_556 98.58(13) ? O3 Ce O1 2_556 2_556 142.50(14) ? O3 Ce O1 . 2_556 53.00(13) ? O2 Ce O1 . . 124.08(14) ? O2 Ce O1 2_556 . 80.17(15) ? O2 Ce O1 7 . 98.58(13) ? O2 Ce O1 8 . 69.71(14) ? O3 Ce O1 2_556 . 53.00(13) ? O3 Ce O1 . . 142.50(14) ? O1 Ce O1 2_556 . 148.82(19) ? O2 Ce O1 . 6_665 143.45(14) ? O2 Ce O1 2_556 6_665 120.52(13) ? O2 Ce O1 7 6_665 87.70(13) ? O2 Ce O1 8 6_665 51.32(13) ? O3 Ce O1 2_556 6_665 133.23(13) ? O3 Ce O1 . 6_665 87.70(12) ? O1 Ce O1 2_556 6_665 64.82(15) ? O1 Ce O1 . 6_665 86.52(9) ? O2 Ce O1 . 5_566 120.52(13) ? O2 Ce O1 2_556 5_566 143.45(14) ? O2 Ce O1 7 5_566 51.32(13) ? O2 Ce O1 8 5_566 87.70(13) ? O3 Ce O1 2_556 5_566 87.70(12) ? O3 Ce O1 . 5_566 133.23(13) ? O1 Ce O1 2_556 5_566 86.52(9) ? O1 Ce O1 . 5_566 64.82(15) ? O1 Ce O1 6_665 5_566 50.45(16) ? O2 B1 O3 . 5_656 126.0(5) y O2 B1 O1 . 3_544 116.8(5) y O3 B1 O1 5_656 3_544 117.2(5) y O3 B2 O3 2_656 . 117.9(7) y O3 B2 O1 2_656 2_556 111.5(2) y O3 B2 O1 . 2_556 103.7(2) y O3 B2 O1 2_656 1_655 103.7(2) y O3 B2 O1 . 1_655 111.5(2) y O1 B2 O1 1_655 2_556 108.4(6) y