#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:30:10 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/02/4030265.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_4030265 loop_ _publ_author_name 'Yacubovich, O. V.' 'Urusov, V. S.' 'Frenzen, G.' 'Massa, W.' 'Babel, D.' _publ_section_title ; The crystal structure of Na2CuFeF7, a new variant in the weberite family ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 467 _journal_page_last 475 _journal_volume 27 _journal_year 1990 _chemical_formula_sum 'Cu F7 Fe Na2' _chemical_formula_weight 298.38 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 109.36(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.46(1) _cell_length_b 7.363(8) _cell_length_c 12.93(1) _cell_volume 1119.2(18) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 6.621 _exptl_crystal_density_diffrn 3.542 _exptl_crystal_F_000 1120 _refine_ls_number_parameters 108 _refine_ls_number_reflns 2042 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_gt 0.0276 _cod_data_source_file EJSSIC-1990-27-467-475.cif _cod_data_source_block Na2CuFeF7 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4030265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cu1 Cu Uiso 0.00000 0.00000 0.00000 1.000 0.0105(1) Cu2 Cu Uiso 0.25000 0.25000 0.50000 1.000 0.0086(2) Fe1 Fe Uiso 0.25000 0.25000 0.00000 1.000 0.0085(3) Fe2 Fe Uiso 0.00000 0.25776(8) 0.25000 1.000 0.0099(3) F1 F Uiso 0.2902(2) 0.2063(2) 0.15670(10) 1.000 0.0200(8) F2 F Uiso 0.0479(2) 0.0647(3) 0.1744(2) 1.000 0.0290(10) F3 F Uiso 0.29530(10) 0.0123(2) 0.9693(2) 1.000 0.0222(8) F4 F Uiso 0.09090(10) 0.1894(3) 0.9676(2) 1.000 0.0228(9) F5 F Uiso 0.12470(10) 0.1690(3) 0.54640(10) 1.000 0.0217(8) F6 F Uiso 0.4541(2) 0.0519(3) 0.82810(10) 1.000 0.0217(8) F7 F Uiso 0.34270(10) 0.2419(3) 0.65480(10) 1.000 0.0251(9) Na1 Na Uiso 0.00000 0.50000 0.00000 1.000 0.0380(10) Na2 Na Uiso 0.00000 0.7350(3) 0.25000 1.000 0.0380(10) Na3 Na Uiso 0.24790(10) 0.0295(2) 0.75280(10) 1.000 0.0280(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 ' 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 F2 Cu1 F4 95.01(12) . 1_554 yes F2 Cu1 F5 95.56(10) . 2_555 yes F2 Cu1 F2 180.00 . 3_555 yes F2 Cu1 F4 84.99(12) . 3_556 yes F2 Cu1 F5 84.44(10) . 4_554 yes F4 Cu1 F5 86.35(10) 1_554 2_555 yes F2 Cu1 F4 84.99(12) 3_555 1_554 yes F4 Cu1 F4 180.00 1_554 3_556 yes F4 Cu1 F5 93.65(10) 1_554 4_554 yes F2 Cu1 F5 84.44(10) 3_555 2_555 yes F4 Cu1 F5 93.65(10) 3_556 2_555 yes F5 Cu1 F5 180.00 2_555 4_554 yes F2 Cu1 F4 95.01(12) 3_555 3_556 yes F2 Cu1 F5 95.56(10) 3_555 4_554 yes F4 Cu1 F5 86.35(10) 3_556 4_554 yes F5 Cu2 F7 86.38(9) . . yes F3 Cu2 F5 94.04(10) 4_554 . yes F3 Cu2 F5 85.97(10) 6_556 . yes F5 Cu2 F5 180.00 . 7_556 yes F5 Cu2 F7 93.62(9) . 7_556 yes F3 Cu2 F7 93.52(11) 4_554 . yes F3 Cu2 F7 86.48(11) 6_556 . yes F5 Cu2 F7 93.62(9) 7_556 . yes F7 Cu2 F7 180.00 . 7_556 yes F3 Cu2 F3 180.00 4_554 6_556 yes F3 Cu2 F5 85.97(10) 4_554 7_556 yes F3 Cu2 F7 86.48(11) 4_554 7_556 yes F3 Cu2 F5 94.04(10) 6_556 7_556 yes F3 Cu2 F7 93.52(11) 6_556 7_556 yes F5 Cu2 F7 86.38(9) 7_556 7_556 yes F1 Fe1 F3 94.17(11) . 1_554 yes F1 Fe1 F4 94.52(12) . 1_554 yes F1 Fe1 F1 180.00 . 7_555 yes F1 Fe1 F3 85.83(11) . 7_556 yes F1 Fe1 F4 85.48(12) . 7_556 yes F3 Fe1 F4 95.46(11) 1_554 1_554 yes F1 Fe1 F3 85.83(11) 7_555 1_554 yes F3 Fe1 F3 180.00 1_554 7_556 yes F3 Fe1 F4 84.54(11) 1_554 7_556 yes F1 Fe1 F4 85.48(12) 7_555 1_554 yes F3 Fe1 F4 84.54(11) 7_556 1_554 yes F4 Fe1 F4 180.00 1_554 7_556 yes F1 Fe1 F3 94.17(11) 7_555 7_556 yes F1 Fe1 F4 94.52(12) 7_555 7_556 yes F3 Fe1 F4 95.46(11) 7_556 7_556 yes F2 Fe2 F2 85.03(12) . 2_555 yes F2 Fe2 F6 94.31(12) . 7_556 yes F2 Fe2 F7 84.56(12) . 7_556 yes F2 Fe2 F6 178.85(11) . 8_454 yes F2 Fe2 F7 95.55(12) . 8_454 yes F2 Fe2 F6 178.85(11) 2_555 7_556 yes F2 Fe2 F7 95.55(12) 2_555 7_556 yes F2 Fe2 F6 94.31(12) 2_555 8_454 yes F2 Fe2 F7 84.56(12) 2_555 8_454 yes F6 Fe2 F7 85.32(11) 7_556 7_556 yes F6 Fe2 F6 86.36(11) 7_556 8_454 yes F6 Fe2 F7 94.58(11) 7_556 8_454 yes F6 Fe2 F7 94.58(11) 8_454 7_556 yes F7 Fe2 F7 179.85(12) 7_556 8_454 yes F6 Fe2 F7 85.32(11) 8_454 8_454 yes Cu1 F2 Fe2 131.24(14) . . yes Cu2 F3 Fe1 133.44(12) 4_555 1_556 yes Cu1 F4 Fe1 138.78(14) 1_556 1_556 yes Cu1 F5 Cu2 138.64(11) 2_555 . yes Cu2 F7 Fe2 141.36(10) . 7_556 yes 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 Cu1 F2 2.185(3) . yes Cu1 F4 1.928(3) 1_554 yes Cu1 F5 1.925(3) 2_555 yes Cu1 F2 2.185(3) 3_555 yes Cu1 F4 1.928(3) 3_556 yes Cu1 F5 1.925(3) 4_554 yes Cu2 F5 1.943(3) . yes Cu2 F7 1.952(2) . yes Cu2 F3 2.087(3) 4_554 yes Cu2 F3 2.087(3) 6_556 yes Cu2 F5 1.943(3) 7_556 yes Cu2 F7 1.952(2) 7_556 yes Fe1 F1 1.946(2) . yes Fe1 F3 1.920(3) 1_554 yes Fe1 F4 1.938(3) 1_554 yes Fe1 F1 1.946(2) 7_555 yes Fe1 F3 1.920(3) 7_556 yes Fe1 F4 1.938(3) 7_556 yes Fe2 F2 1.929(3) . yes Fe2 F2 1.929(3) 2_555 yes Fe2 F6 1.922(3) 7_556 yes Fe2 F7 1.938(2) 7_556 yes Fe2 F6 1.922(3) 8_454 yes Fe2 F7 1.938(2) 8_454 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F4 Cu1 F2 Fe2 76.27(18) 1_554 . . no F5 Cu1 F2 Fe2 -10.54(19) 2_555 . . no F4 Cu1 F2 Fe2 -103.73(18) 3_556 . . no F5 Cu1 F2 Fe2 169.46(19) 4_554 . . no F2 Cu1 F4 Fe1 67.7(2) . 1_554 . no F7 Cu2 F5 Cu1 -137.90(17) . . 2_555 no F5 Cu2 F7 Fe2 164.5(2) . . 7_556 no F5 Cu2 F7 Fe2 15.5(2) . 7_556 . no F1 Fe1 F4 Cu1 -48.2(2) . 1_554 . no F2 Fe2 F2 Cu1 121.81(19) 2_555 . . no F6 Fe2 F2 Cu1 -57.25(18) 7_556 . . no F7 Fe2 F2 Cu1 -142.12(18) 7_556 . . no F7 Fe2 F2 Cu1 37.78(18) 8_454 . . no F2 Fe2 F7 Cu2 -129.3(2) . 7_556 . no