#------------------------------------------------------------------------------ #$Date: 2016-02-18 15:37:37 +0000 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501633.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1501633 loop_ _publ_author_name 'Sparta, K' 'Redhammer, G J' 'Roussel, P' 'Heger, G' 'Roth, G' 'Lemmens, P' 'Ionescu, A' 'Grove, M' 'Guentherodt, G' 'Huehning, F' 'Lueken, H' 'Kageyama, H.' 'Onizuka, K' 'Ueda, Y' _publ_section_title ; Structural phase transition in the 2D spin dimer compound SrCu2(BO3)2 ; _journal_name_full 'The European Physical Journal B' _journal_page_first 507-516 _journal_volume 19 _journal_year 2001 _chemical_formula_moiety '2(B Cu O3), Sr' _chemical_formula_sum 'B2 Cu2 O6 Sr' _chemical_formula_weight 332.32 _chemical_name_common 'strontium copper borate' _chemical_name_systematic ; ? ; _space_group_IT_number 140 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.005(2) _cell_length_b 9.005(2) _cell_length_c 6.647(2) _cell_measurement_temperature 423(2) _cell_volume 539.0(2) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 423(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'STOE IPDS 1' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_av_sigmaI/netI 0.0119 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1801 _diffrn_reflns_theta_full 24.13 _diffrn_reflns_theta_max 24.13 _diffrn_reflns_theta_min 3.20 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 17.313 _exptl_absorpt_correction_T_max 0.2619 _exptl_absorpt_correction_T_min 0.0921 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'X-SHAPE v. 1.03 (Stoe)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 4.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 616 _refine_diff_density_max 0.407 _refine_diff_density_min -0.382 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef 0.0092(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.984 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 135 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.984 _refine_ls_R_factor_all 0.0155 _refine_ls_R_factor_gt 0.0154 _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^)+(0.0100P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.0399 _reflns_number_gt 134 _reflns_number_total 135 _reflns_threshold_expression >2sigma(I) _cod_data_source_file sc423.cif _cod_data_source_block sc423 _cod_original_cell_volume 539.0(3) _cod_database_code 1501633 _cod_database_fobs_code 1501633 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' '-x, y, z+1/2' 'y, x, z+1/2' 'x, -y, z+1/2' '-y, -x, z+1/2' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, z+1' 'y+1/2, x+1/2, z+1' 'x+1/2, -y+1/2, z+1' '-y+1/2, -x+1/2, z+1' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' 'x, -y, -z-1/2' '-y, -x, -z-1/2' '-x, y, -z-1/2' 'y, x, -z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, y+1/2, -z' 'y+1/2, x+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Sr Sr 0.0000 0.0000 0.2500 0.0104(3) Uani 1 8 d S Cu Cu 0.38606(6) -0.11394(6) 0.0000 0.0184(4) Uani 1 4 d S B B 0.2951(6) 0.2049(6) 0.0000 0.0105(15) Uiso 1 4 d S O1 O 0.4017(4) 0.0983(4) 0.0000 0.0409(18) Uani 1 4 d S O2 O 0.1728(3) -0.1455(3) 0.0000 0.0133(7) Uani 1 2 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr 0.0101(4) 0.0101(4) 0.0109(5) 0.000 0.000 0.000 Cu 0.0053(4) 0.0053(4) 0.0446(6) 0.000 0.000 -0.0011(3) O1 0.0058(15) 0.0058(15) 0.111(6) 0.000 0.000 -0.0012(18) O2 0.0060(16) 0.0080(16) 0.0259(17) 0.000 0.000 -0.0021(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr Sr -1.6570 3.2640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.2630 1.2660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0080 0.0060 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 Sr O2 172.41(13) 21_556 18 O2 Sr O2 79.01(9) 21_556 2 O2 Sr O2 101.50(9) 18 2 O2 Sr O2 66.40(5) 21_556 6 O2 Sr O2 120.16(12) 18 6 O2 Sr O2 107.35(12) 2 6 O2 Sr O2 107.35(12) 21_556 . O2 Sr O2 66.40(5) 18 . O2 Sr O2 66.40(5) 2 . O2 Sr O2 172.41(13) 6 . O2 Sr O2 120.16(12) 21_556 17 O2 Sr O2 66.40(5) 18 17 O2 Sr O2 66.40(5) 2 17 O2 Sr O2 79.01(9) 6 17 O2 Sr O2 101.50(9) . 17 O2 Sr O2 66.40(5) 21_556 22_556 O2 Sr O2 107.35(12) 18 22_556 O2 Sr O2 120.16(12) 2 22_556 O2 Sr O2 101.50(9) 6 22_556 O2 Sr O2 79.01(9) . 22_556 O2 Sr O2 172.41(13) 17 22_556 O2 Sr O2 101.50(9) 21_556 5 O2 Sr O2 79.01(9) 18 5 O2 Sr O2 172.41(13) 2 5 O2 Sr O2 66.40(5) 6 5 O2 Sr O2 120.16(12) . 5 O2 Sr O2 107.35(12) 17 5 O2 Sr O2 66.40(5) 22_556 5 O1 Cu O1 81.6(2) 17_655 . O1 Cu O2 175.80(15) 17_655 . O1 Cu O2 102.63(14) . . O1 Cu O2 102.63(14) 17_655 14_544 O1 Cu O2 175.80(15) . 14_544 O2 Cu O2 73.17(19) . 14_544 O1 B O2 122.9(3) . 13_554 O1 B O2 122.9(3) . 2 O2 B O2 114.3(6) 13_554 2 B O1 Cu 130.78(11) . 17_655 B O1 Cu 130.78(11) . . Cu O1 Cu 98.4(2) 17_655 . B O2 Cu 86.3(3) 18 . B O2 Sr 127.75(19) 18 17 Cu O2 Sr 120.86(10) . 17 B O2 Sr 127.75(19) 18 . Cu O2 Sr 120.86(10) . . Sr O2 Sr 78.50(9) 17 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sr O2 2.626(3) 21_556 Sr O2 2.626(3) 18 Sr O2 2.626(3) 2 Sr O2 2.626(3) 6 Sr O2 2.626(3) . Sr O2 2.626(3) 17 Sr O2 2.626(3) 22_556 Sr O2 2.626(3) 5 Cu O1 1.916(3) 17_655 Cu O1 1.916(3) . Cu O2 1.942(3) . Cu O2 1.942(3) 14_544 B O1 1.358(9) . B O2 1.378(5) 13_554 B O2 1.378(5) 2 O1 Cu 1.916(3) 17_655 O2 B 1.378(5) 18 O2 Sr 2.626(3) 17