#------------------------------------------------------------------------------ #$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $ #$Revision: 179248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/68/4316849.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_4316849 loop_ _publ_author_name 'Dong Zhang' 'Helmuth Berger' 'Reinhard K. Kremer' 'Dirk Wulferding' 'Peter Lemmens' 'Mats Johnsson' _publ_contact_author_address ; Materials and environmental Chemistry Stockholm University SE-106 91 Stockholm Sweden ; _publ_contact_author_email mats.johnsson@mmk.su.se _publ_contact_author_fax +468152187 _publ_contact_author_name 'Mats Johnsson' _publ_contact_author_phone +468162169 _publ_section_title ; Synthesis, Crystal Structure, and Magnetic Properties of the Copper Selenite Chloride Cu5(SeO3)4Cl2 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9683 _journal_page_last 9688 _journal_paper_doi 10.1021/ic101431g _journal_volume 49 _journal_year 2010 _chemical_formula_moiety 'Cl2 Cu5 O12 Se4' _chemical_formula_sum 'Cl2 Cu5 O12 Se4' _chemical_formula_weight 896.44 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.715(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.9104(8) _cell_length_b 8.3134(6) _cell_length_c 7.5490(5) _cell_measurement_reflns_used 4423 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.3265 _cell_measurement_theta_min 4.1024 _cell_volume 684.66(8) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device_type 'Oxford Xcalibur3 Diffractometer' _diffrn_measurement_method f\scan _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 0.0826 _diffrn_reflns_av_sigmaI/netI 0.0583 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 4423 _diffrn_reflns_theta_full 26.35 _diffrn_reflns_theta_max 26.35 _diffrn_reflns_theta_min 4.11 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 18.721 _exptl_absorpt_correction_T_max 0.865 _exptl_absorpt_correction_T_min 0.161 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour Green _exptl_crystal_density_diffrn 4.348 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 822 _exptl_crystal_size_max 0.2530 _exptl_crystal_size_mid 0.1144 _exptl_crystal_size_min 0.0374 _refine_diff_density_max 1.697 _refine_diff_density_min -1.044 _refine_diff_density_rms 0.322 _refine_ls_extinction_coef 0.0191(12) _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 1.009 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 1367 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0383 _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^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0904 _refine_ls_wR_factor_ref 0.0924 _reflns_number_gt 1218 _reflns_number_total 1367 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic101431g_si_002.cif _cod_data_source_block p21c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4316849 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.82055(5) 0.90363(7) 0.00344(7) 0.0106(2) Uani 1 1 d . . . Se2 Se 0.37897(5) 0.68712(6) 0.16632(7) 0.0098(2) Uani 1 1 d . . . Cu1 Cu 0.63268(7) 0.62802(8) 0.15766(10) 0.0131(2) Uani 1 1 d . . . Cu2 Cu 0.5000 0.5000 0.5000 0.0106(3) Uani 1 2 d S . . Cu3 Cu 0.14123(7) 0.50360(9) 0.07880(10) 0.0144(2) Uani 1 1 d . . . Cl1 Cl -0.03755(15) 0.38007(19) 0.1586(2) 0.0193(4) Uani 1 1 d . . . O1 O 0.7873(5) 1.0088(6) 0.1871(6) 0.0229(11) Uani 1 1 d . . . O2 O 0.7803(4) 0.7109(5) 0.0604(6) 0.0171(9) Uani 1 1 d . . . O3 O 0.6981(4) 0.5337(5) 0.3791(5) 0.0154(9) Uani 1 1 d . . . O4 O 0.4765(4) 0.5363(5) 0.2401(5) 0.0130(9) Uani 1 1 d . . . O5 O 0.4986(4) 0.7664(5) 0.0429(5) 0.0128(9) Uani 1 1 d . . . O6 O 0.2994(4) 0.5941(5) 0.0025(5) 0.0139(9) Uani 1 1 d . . . 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 Se1 0.0079(4) 0.0137(3) 0.0103(3) -0.0003(2) 0.0030(2) -0.0007(2) Se2 0.0094(4) 0.0116(3) 0.0086(3) 0.0001(2) 0.0021(2) 0.0001(2) Cu1 0.0092(4) 0.0171(4) 0.0130(4) 0.0038(3) 0.0029(3) -0.0008(3) Cu2 0.0142(6) 0.0102(5) 0.0075(5) 0.0001(3) 0.0022(4) 0.0010(4) Cu3 0.0102(5) 0.0212(4) 0.0118(4) 0.0019(3) 0.0015(3) -0.0021(3) Cl1 0.0115(8) 0.0284(8) 0.0181(8) 0.0062(6) 0.0018(6) -0.0007(6) O1 0.024(3) 0.030(3) 0.015(2) -0.0112(18) -0.0039(19) 0.008(2) O2 0.010(2) 0.015(2) 0.027(2) 0.0052(18) 0.0070(19) -0.0026(17) O3 0.016(2) 0.020(2) 0.010(2) 0.0016(17) -0.0020(17) -0.0038(19) O4 0.016(3) 0.0149(19) 0.009(2) 0.0038(16) 0.0017(17) 0.0009(17) O5 0.011(2) 0.0092(19) 0.018(2) 0.0024(16) 0.0044(17) 0.0000(17) O6 0.012(2) 0.020(2) 0.010(2) -0.0014(16) 0.0003(17) -0.0018(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 _geom_angle_publ_flag O1 Se1 O3 96.9(2) . 4_575 ? O1 Se1 O2 102.7(2) . . ? O3 Se1 O2 102.8(2) 4_575 . ? O6 Se2 O4 102.3(2) . . ? O6 Se2 O5 99.4(2) . . ? O4 Se2 O5 89.1(2) . . ? O2 Cu1 O3 99.86(19) . . ? O2 Cu1 O4 175.65(19) . . ? O3 Cu1 O4 83.34(18) . . ? O2 Cu1 O5 103.70(18) . . ? O3 Cu1 O5 146.33(17) . . ? O4 Cu1 O5 74.65(16) . . ? O2 Cu1 O6 79.12(17) . 3_665 ? O3 Cu1 O6 90.60(16) . 3_665 ? O4 Cu1 O6 97.98(16) . 3_665 ? O5 Cu1 O6 117.14(16) . 3_665 ? O5 Cu2 O5 180.00(4) 4_576 2_645 ? O5 Cu2 O4 90.66(17) 4_576 . ? O5 Cu2 O4 89.34(17) 2_645 . ? O5 Cu2 O4 89.34(17) 4_576 3_666 ? O5 Cu2 O4 90.66(17) 2_645 3_666 ? O4 Cu2 O4 180.000(1) . 3_666 ? O5 Cu2 O3 92.53(16) 4_576 3_666 ? O5 Cu2 O3 87.47(16) 2_645 3_666 ? O4 Cu2 O3 106.81(16) . 3_666 ? O4 Cu2 O3 73.19(16) 3_666 3_666 ? O5 Cu2 O3 87.47(16) 4_576 . ? O5 Cu2 O3 92.53(16) 2_645 . ? O4 Cu2 O3 73.19(16) . . ? O4 Cu2 O3 106.81(16) 3_666 . ? O3 Cu2 O3 180.0 3_666 . ? O1 Cu3 O6 85.06(19) 2_645 . ? O1 Cu3 O2 107.20(19) 2_645 3_665 ? O6 Cu3 O2 80.01(17) . 3_665 ? O1 Cu3 Cl1 96.03(15) 2_645 . ? O6 Cu3 Cl1 175.61(13) . . ? O2 Cu3 Cl1 95.61(12) 3_665 . ? O1 Cu3 Cl1 152.77(15) 2_645 3_565 ? O6 Cu3 Cl1 92.02(13) . 3_565 ? O2 Cu3 Cl1 98.89(13) 3_665 3_565 ? Cl1 Cu3 Cl1 88.94(6) . 3_565 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 O1 1.682(4) . ? Se1 O3 1.705(4) 4_575 ? Se1 O2 1.717(4) . ? Se2 O6 1.690(4) . ? Se2 O4 1.732(4) . ? Se2 O5 1.743(4) . ? Se2 Cu1 2.8130(10) . ? Cu1 O2 1.907(4) . ? Cu1 O3 1.972(4) . ? Cu1 O4 1.974(4) . ? Cu1 O5 2.045(4) . ? Cu1 O6 2.333(4) 3_665 ? Cu2 O5 1.969(4) 4_576 ? Cu2 O5 1.969(4) 2_645 ? Cu2 O4 1.998(4) . ? Cu2 O4 1.998(4) 3_666 ? Cu2 O3 2.374(5) 3_666 ? Cu2 O3 2.374(5) . ? Cu3 O1 1.923(5) 2_645 ? Cu3 O6 1.975(4) . ? Cu3 O2 2.245(4) 3_665 ? Cu3 Cl1 2.2917(18) . ? Cu3 Cl1 2.3188(17) 3_565 ?