#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101954.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_2101954 loop_ _publ_author_name 'Le H\'enaff, C.' 'Hansen, N. K.' 'Protas, J.' 'Marnier, G.' _publ_section_title ; Electron Density Distribution in LiB~3~O~5~ at 293 K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 870 _journal_page_last 879 _journal_paper_doi 10.1107/S0108768197007817 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'B3 Li O5' _chemical_formula_weight 119.37 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_type_scat_source 'Clementi & Roetti (1974)' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.444(2) _cell_length_b 7.378(2) _cell_length_c 5.1416(6) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.45 _cell_measurement_theta_min 16.46 _cell_volume 320.32(12) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \q-2\q _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56087 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5388 _diffrn_reflns_theta_max 35 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.1272 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 2.476 _exptl_crystal_description 'Roughly isometric' _refine_diff_density_max 0.1 _refine_diff_density_min -0.1 _refine_ls_extinction_coef 'g=3.9(2) x 10^-4^' _refine_ls_extinction_method 'Isotropic, type I, Lorentzian' _refine_ls_goodness_of_fit_obs 1.106 _refine_ls_number_parameters 204 _refine_ls_number_reflns 1439 _refine_ls_R_factor_obs 0.0147 _refine_ls_shift/esd_max 'Between 1 and 2' _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0193 _reflns_number_observed 1439 _reflns_number_total 1534 _reflns_observed_criterion I>3\s(I) _cod_data_source_file sh0093.cif _cod_data_source_block sh0093a _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value '293 +/- 2' was changed to '293(2)' - precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_cell_measurement_temperature' value '293 +/- 2' was changed to '293(2)' - precision was estimated. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 320.3 _cod_original_formula_sum 'B3 Li1 O5' _cod_database_code 2101954 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 Li .0237(5) .0104(3) .0226(5) .0016(3) -.0068(4) -.0030(4) B(1) .00846(12) .00605(12) .00651(12) -.00026(9) .00172(10) -.00039(10) B(2) .00711(11) .00500(10) .00659(12) -.00028(9) .00102(10) -.00144(10) B(3) .00669(11) .00522(11) .00579(12) -.00029(9) -.00045(10) -.00101(10) O(1) .00837(9) .00507(8) .00867(10) .00018(7) .00348(7) -.00003(8) O(2) .01047(10) .00599(9) .00812(10) -.00108(7) .00403(8) -.00133(8) O(3) .01072(9) .00696(8) .00754(9) -.00219(7) .00336(8) -.00202(8) O(4) .00671(8) .00712(9) .00909(10) -.00051(7) .00210(8) -.00426(8) O(5) .00789(9) .00532(8) .00677(9) -.00142(7) .00155(8) -.00222(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Li -.08716(18) .56672(15) 1.0498(3) B(1) -.00966(5) .16429(6) .90497(11) B(2) -.15710(5) .24848(5) 1.28469(10) B(3) -.19427(5) -.05677(6) 1.10169(10) O(1) .11613(4) .20462(4) .74900 O(2) -.05807(4) .29785(4) 1.08035(9) O(3) -.08649(4) .00438(4) .89782(9) O(4) -.16126(4) .37480(4) 1.47909(9) O(5) -.23880(4) .09032(4) 1.28520(9) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1) B(1) O(2) 116.97(5) yes O(1) B(1) O(3) 123.38(5) yes O(2) B(1) O(3) 119.64(5) yes O(2) B(2) O(4) 112.89(5) yes O(2) B(2) O(5) 122.19(6) yes O(4) B(2) O(5) 124.92(6) yes O(1) B(3) O(3) 108.46(4) yes O(1) B(3) O(4) 109.71(4) yes O(1) B(3) O(5) 108.99(5) yes O(3) B(3) O(4) 108.49(6) yes O(3) B(3) O(5) 112.82(4) yes O(4) B(3) O(5) 108.33(4) yes B(1) O(1) B(3) 119.10(4) yes B(1) O(2) B(2) 118.59(5) yes B(1) O(3) B(3) 123.47(4) yes B(2) O(4) B(3) 124.87(5) yes B(2) O(5) B(3) 119.90(5) yes O(1) Li O(2) 144.48(12) yes O(1) Li O(5) 100.67(8) yes O(1) Li O(4) 92.09(7) yes O(2) Li O(5) 103.20(8) yes O(2) Li O(4) 95.24(7) yes O(4) Li O(5) 125.13(11) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag B(1) O(1) 1.3638(7) yes B(1) O(2) 1.3969(9) yes B(1) O(3) 1.3469(6) yes B(2) O(2) 1.3914(9) yes B(2) O(4) 1.3671(9) yes B(2) O(5) 1.3555(7) yes B(3) O(1) 1.4829(7) yes B(3) O(3) 1.4597(7) yes B(3) O(4) 1.4630(8) yes B(3) O(5) 1.4864(8) yes O(1) O(2) 2.3536(6) yes O(1) O(3) 2.3865(4) yes O(2) O(3) 2.3720(5) yes O(2) O(4) 2.2988(9) yes O(2) O(5) 2.4048(7) yes O(4) O(5) 2.4141(6) yes O(1) O(3) 2.3876(4) yes O(1) O(4) 2.4089(6) yes O(1) O(5) 2.4172(5) yes O(3) O(4) 2.3719(4) yes O(3) O(5) 2.4542(6) yes O(4) O(5) 2.3912(7) yes Li O(1) 1.9887(18) yes Li O(2) 2.0051(17) yes Li O(5) 2.010(2) yes Li O(4) 2.1722(19) yes