#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014308.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_2014308 loop_ _publ_author_name 'Chen, Xue-An' 'Zhao, Ying-Hua' 'Chang, Xin-An' 'Zhang, Li' 'Xue, Hai-Ping' _publ_section_title ; Lead zinc borate, PbZn~2~(BO~3~)~2~ ; _journal_coeditor_code BC1089 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i11 _journal_page_last i12 _journal_paper_doi 10.1107/S0108270105040709 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Pb Zn2 (B O3)2' _chemical_formula_moiety 'B2 O6 Pb Zn2' _chemical_formula_sum 'B2 O6 Pb Zn2' _chemical_formula_weight 455.55 _chemical_name_common ' lead dizinc orthoborate' _chemical_name_systematic ; Lead zinc borate ; _space_group_IT_number 56 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.1709(8) _cell_length_b 4.9674(7) _cell_length_c 10.5987(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 290 _cell_measurement_theta_max 22.49 _cell_measurement_theta_min 20.22 _cell_volume 588.13(10) _computing_cell_refinement 'Rigaku/AFC Diffractometer Control Software' _computing_data_collection 'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)' _computing_data_reduction 'Rigaku/AFC Diffractometer Control Software' _computing_molecular_graphics 'ATOMS (Dowty, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 290 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_measurement_method 2\q--\w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_sigmaI/netI 0.0279 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1522 _diffrn_reflns_theta_full 34.94 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_theta_min 3.65 _diffrn_standards_decay_% 1.58 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 36.610 _exptl_absorpt_correction_T_max 0.473 _exptl_absorpt_correction_T_min 0.085 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(Kopfmann & Huber, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 5.145 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 3.688 _refine_diff_density_min -3.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 1289 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+0.0518P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1360 _refine_ls_wR_factor_ref 0.1449 _reflns_number_gt 972 _reflns_number_total 1289 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bc1089.cif _cod_data_source_block I _cod_database_code 2014308 _cod_database_fobs_code 2014308 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' 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 Pb 0.7500 0.7500 0.56467(3) 0.01330(16) Uani d S 1 . . Pb Zn 0.50171(8) 0.67690(16) 0.35005(6) 0.01124(19) Uani d . 1 . . Zn B 0.6023(8) 0.1894(18) 0.4163(7) 0.0128(13) Uani d . 1 . . B O1 0.6227(5) 0.3426(11) 0.5216(4) 0.0127(9) Uani d . 1 . . O O2 0.6277(5) -0.0832(11) 0.4122(5) 0.0137(8) Uani d . 1 . . O O3 0.5539(7) 0.3107(13) 0.3117(4) 0.0163(11) 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 Pb 0.0090(2) 0.0182(2) 0.0127(2) -0.00054(12) 0.000 0.000 Zn 0.0117(3) 0.0104(4) 0.0116(3) -0.0012(3) -0.0002(3) -0.0004(2) B 0.012(3) 0.016(3) 0.010(2) -0.001(3) -0.004(3) 0.000(3) O1 0.008(2) 0.016(2) 0.0150(19) -0.0024(19) 0.0005(16) -0.0028(15) O2 0.011(2) 0.011(2) 0.0190(17) -0.0012(19) -0.0030(18) 0.0001(17) O3 0.023(3) 0.012(2) 0.014(2) 0.007(3) -0.0084(18) -0.0012(15) 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 '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 O2 Pb O2 2_655 1_565 89.3(3) no O2 Pb O1 2_655 . 85.28(17) no O2 Pb O1 1_565 . 79.89(19) no O2 Pb O1 2_655 2_665 79.89(19) no O2 Pb O1 1_565 2_665 85.28(17) no O1 Pb O1 . 2_665 159.1(2) no O3 Zn O1 3_655 5_666 113.9(3) yes O3 Zn O3 3_655 . 103.34(19) yes O1 Zn O3 5_666 . 108.2(3) yes O3 Zn O2 3_655 1_565 108.6(2) yes O1 Zn O2 5_666 1_565 108.0(2) yes O3 Zn O2 . 1_565 115.0(3) yes O1 B O3 . . 118.7(7) yes O1 B O2 . . 122.3(7) yes O3 B O2 . . 119.0(7) yes B O1 Zn . 5_666 115.0(5) no B O1 Pb . . 133.5(5) no Zn O1 Pb 5_666 . 108.5(2) no B O2 Zn . 1_545 117.3(5) no B O2 Pb . 1_545 117.2(4) no Zn O2 Pb 1_545 1_545 116.7(2) no B O3 Zn . 3_645 133.6(5) no B O3 Zn . . 111.0(5) no Zn O3 Zn 3_645 . 114.0(3) no 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 Pb O2 2_655 2.273(5) yes Pb O2 1_565 2.273(5) no Pb O1 . 2.515(5) yes Pb O1 2_665 2.515(5) no Zn O3 3_655 1.941(5) yes Zn O1 5_666 1.947(5) yes Zn O3 . 1.953(6) yes Zn O2 1_565 1.958(5) yes B O1 . 1.371(9) yes B O3 . 1.372(9) yes B O2 . 1.384(10) yes