#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202291.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_2202291 loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Re-investigation of Cd~2~B~2~O~5~: evidence of a centre of symmetry ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i95 _journal_page_last i97 _journal_paper_doi 10.1107/S1600536803012157 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'Cd2 (B2 O5)' _chemical_formula_structural 'Cd2 (B2 O5)' _chemical_formula_sum 'B2 Cd2 O5' _chemical_formula_weight 326.42 _chemical_name_common 'Cadmium pyroborate' _chemical_name_systematic 'Cadmium diborate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_primary isomor _audit_creation_method SHELXL-97 _cell_angle_alpha 105.441(8) _cell_angle_beta 90.807(6) _cell_angle_gamma 91.933(6) _cell_formula_units_Z 2 _cell_length_a 3.4490(2) _cell_length_b 6.3603(5) _cell_length_c 9.9502(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.851 _cell_measurement_theta_min 12.353 _cell_volume 210.22(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Nonius, 1989)' _computing_data_reduction 'HELENA implemented in PLATON (Spek, 2003)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _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 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4 diffractometer' _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 0.0176 _diffrn_reflns_av_sigmaI/netI 0.0198 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5166 _diffrn_reflns_theta_full 39.94 _diffrn_reflns_theta_max 39.94 _diffrn_reflns_theta_min 2.12 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 500 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 10.024 _exptl_absorpt_correction_T_max 0.4726 _exptl_absorpt_correction_T_min 0.2670 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; The crystal shape was optimized by minimizing the R-value of selected \y-scanned reflections using the program HABITUS (Herrendorf, 1993-97). The habit so derived was used for the numerical absorption correction. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.157 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 292 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.333 _refine_diff_density_min -2.032 _refine_ls_extinction_coef 0.238(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 2584 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.125 _refine_ls_R_factor_all 0.0229 _refine_ls_R_factor_gt 0.0215 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.3225P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0558 _reflns_number_gt 2464 _reflns_number_total 2584 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br6105.cif _cod_data_source_block I _cod_database_code 2202291 _cod_database_fobs_code 2202291 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cd1 0.22524(3) 0.34751(2) 0.593004(13) 0.00856(4) Uani d . 1 . . Cd Cd2 0.24898(4) 0.77837(2) 0.125010(13) 0.00940(5) Uani d . 1 . . Cd B1 0.3291(6) 0.3271(3) 0.1555(2) 0.0081(3) Uani d . 1 . . B B2 0.6800(6) 0.1264(3) 0.3200(2) 0.0081(3) Uani d . 1 . . B O1 0.1972(5) 0.0792(2) 0.69646(17) 0.0127(2) Uani d . 1 . . O O2 0.2570(5) 0.2897(3) 0.01669(16) 0.0128(2) Uani d . 1 . . O O3 0.2747(4) 0.5244(2) 0.24790(16) 0.0103(2) Uani d . 1 . . O O4 0.4788(5) 0.1526(2) 0.20034(16) 0.0132(2) Uani d . 1 . . O O5 0.7276(4) 0.2963(2) 0.43691(15) 0.0097(2) Uani d . 1 . . O 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 Cd1 0.00838(6) 0.00948(6) 0.00881(6) 0.00093(4) -0.00033(4) 0.00410(4) Cd2 0.00867(6) 0.01101(6) 0.00860(6) 0.00064(4) -0.00024(4) 0.00275(4) B1 0.0082(6) 0.0091(6) 0.0072(6) 0.0008(5) -0.0005(5) 0.0027(5) B2 0.0092(6) 0.0076(6) 0.0078(6) 0.0020(5) 0.0009(5) 0.0025(5) O1 0.0181(6) 0.0097(5) 0.0122(6) 0.0055(4) 0.0028(5) 0.0055(4) O2 0.0111(5) 0.0194(6) 0.0081(5) 0.0015(5) -0.0006(4) 0.0038(5) O3 0.0118(5) 0.0092(5) 0.0095(5) 0.0027(4) 0.0002(4) 0.0015(4) O4 0.0212(6) 0.0078(5) 0.0101(5) 0.0024(4) -0.0057(5) 0.0016(4) O5 0.0107(5) 0.0098(5) 0.0080(5) 0.0010(4) -0.0005(4) 0.0013(4) 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Cd1 O5 . 1_455 108.32(6) ? O1 Cd1 O3 . 2_666 82.70(6) ? O5 Cd1 O3 1_455 2_666 167.91(6) ? O1 Cd1 O5 . . 110.00(5) ? O5 Cd1 O5 1_455 . 97.97(6) ? O3 Cd1 O5 2_666 . 82.35(5) ? O1 Cd1 O5 . 2_666 160.36(6) ? O5 Cd1 O5 1_455 2_666 84.78(5) ? O3 Cd1 O5 2_666 2_666 83.31(5) ? O5 Cd1 O5 . 2_666 81.63(5) ? O1 Cd1 O3 . 2_566 80.89(5) ? O5 Cd1 O3 1_455 2_566 82.07(5) ? O3 Cd1 O3 2_666 2_566 95.16(5) ? O5 Cd1 O3 . 2_566 168.29(5) ? O5 Cd1 O3 2_666 2_566 86.72(5) ? O2 Cd2 O2 2_565 2_665 103.48(6) ? O2 Cd2 O3 2_565 . 110.08(6) ? O2 Cd2 O3 2_665 . 104.69(6) ? O2 Cd2 O1 2_565 2_566 85.84(6) ? O2 Cd2 O1 2_665 2_566 167.32(6) ? O3 Cd2 O1 . 2_566 79.56(5) ? O2 Cd2 O4 2_565 1_565 116.07(6) ? O2 Cd2 O4 2_665 1_565 88.75(6) ? O3 Cd2 O4 . 1_565 127.06(5) ? O1 Cd2 O4 2_566 1_565 79.34(6) ? O2 Cd2 O1 2_565 2_666 170.77(6) ? O2 Cd2 O1 2_665 2_666 81.11(5) ? O3 Cd2 O1 . 2_666 75.95(5) ? O1 Cd2 O1 2_566 2_666 88.50(5) ? O4 Cd2 O1 1_565 2_666 55.55(5) ? O2 B1 O3 . . 122.46(17) y O2 B1 O4 . . 116.53(17) y O3 B1 O4 . . 120.97(17) y O1 B2 O5 2_656 . 126.35(18) y O1 B2 O4 2_656 . 112.94(16) y O5 B2 O4 . . 120.70(17) y B1 O4 B2 . . 136.82(16) y 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 Cd1 O1 . 2.2152(15) y Cd1 O5 1_455 2.2544(15) y Cd1 O3 2_666 2.2993(15) y Cd1 O5 . 2.3162(15) y Cd1 O5 2_666 2.3631(15) y Cd1 O3 2_566 2.3722(15) y Cd1 Cd1 2_566 3.4112(3) ? Cd1 Cd1 1_655 3.4490(2) ? Cd1 Cd1 1_455 3.4490(2) ? Cd2 O2 2_565 2.1853(16) y Cd2 O2 2_665 2.2071(16) y Cd2 O3 . 2.2742(15) y Cd2 O1 2_566 2.3787(16) y Cd2 O4 1_565 2.4004(15) y Cd2 O1 2_666 2.5603(18) y Cd2 Cd2 1_655 3.4490(2) ? Cd2 Cd2 1_455 3.4490(2) ? B1 O2 . 1.356(3) y B1 O3 . 1.364(2) y B1 O4 . 1.411(3) y B2 O1 2_656 1.357(2) y B2 O5 . 1.364(3) y B2 O4 . 1.421(3) y