#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:36:41 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178487 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/08/4030875.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_4030875 loop_ _publ_author_name 'Eddahby, L.' 'Berrada, A.' 'Boukhari, A.' 'Holt, E. M.' _publ_section_title ; Potassium cadmium orthovanadate and potassium tetracadmium trisorthovanadate ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 527 _journal_page_last 551 _journal_volume 34 _journal_year 1997 _chemical_formula_sum 'Cd4 K O12 V3' _chemical_formula_weight 833.5 _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 114.35(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.848(1) _cell_length_b 13.446(2) _cell_length_c 7.057(1) _cell_volume 1110.7(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 10.359 _exptl_crystal_density_diffrn 4.985 _exptl_crystal_F_000 1505 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_number_reflns 487 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_gt 0.0921 _cod_data_source_file EJSSIC-1997-34-527-551-1.cif _cod_data_source_block KCd4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4030875 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_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 Cd1 0.0207(8) 0.0255(8) 0.0170(8) 0.0001(4) 0.0073(5) -0.0043(4) Cd2 0.0162(9) 0.0195(9) 0.0220(9) 0.0000 0.0085(6) 0.0000 Cd3 0.1047(19) 0.0258(11) 0.0336(11) -0.0059(8) -0.0201(11) 0.0071(10) Cd4 0.028(2) 0.058(3) 0.030(2) 0.0000 0.0108(17) 0.0000 V1 0.0161(13) 0.0210(14) 0.0168(12) -0.0032(9) 0.0046(10) 0.0007(9) V2 0.0206(18) 0.0188(17) 0.0195(17) 0.0000 0.0052(14) 0.0000 O11 0.022(5) 0.028(5) 0.027(5) -0.001(3) 0.009(4) -0.010(4) O12 0.036(6) 0.021(4) 0.032(5) -0.001(4) 0.017(4) 0.005(4) O13 0.024(5) 0.034(5) 0.060(6) -0.006(4) 0.014(4) -0.001(4) O14 0.038(6) 0.029(5) 0.013(4) 0.005(4) 0.009(4) 0.008(4) O21 0.018(5) 0.043(5) 0.015(4) -0.001(4) -0.002(4) -0.003(4) O22 0.029(5) 0.035(5) 0.068(6) -0.004(5) 0.021(5) 0.009(4) K1 0.0207(8) 0.0255(8) 0.0170(8) 0.0001(4) 0.0073(5) -0.0043(4) K3 0.1047(19) 0.0258(11) 0.0336(11) -0.0059(8) -0.0201(11) 0.0071(10) K4 0.028(2) 0.058(3) 0.030(2) 0.0000 0.0108(17) 0.0000 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd Uani 0.22101(7) 0.65950(7) 0.14508(12) 0.980 0.0212(5) . . . . Cd2 Cd Uani 0.50000 0.73326(9) 0.75000 1.000 0.0190(5) . . . . Cd3 Cd Uani 0.50000 0.50000 0.00000 0.930 0.0708(8) . . . . Cd4 Cd Uani 0.50000 0.9732(3) 0.25000 0.120 0.0391(14) . . . . V1 V Uani 0.73502(16) 0.88981(16) 0.1328(3) 1.000 0.0187(8) . . . . V2 V Uani 0.50000 0.7071(2) 0.25000 1.000 0.0207(10) . . . . O11 O Uani 0.6601(7) 0.8314(5) -0.1025(12) 1.000 0.026(3) . . . . O12 O Uani 0.6727(7) 1.0004(6) 0.1207(12) 1.000 0.029(3) . . . . O13 O Uani 0.8800(8) 0.9036(6) 0.2000(14) 1.000 0.040(3) . . . . O14 O Uani 0.7179(7) 0.8229(5) 0.3209(11) 1.000 0.027(3) . . . . O21 O Uani 0.4593(7) 0.7795(6) 0.0326(11) 1.000 0.028(3) . . . . O22 O Uani 0.5974(7) 0.6254(7) 0.2326(14) 1.000 0.044(3) . . . . K1 K Uani 0.22101(7) 0.65950(7) 0.14508(12) 0.020 0.0212(5) . . . . K3 K Uani 0.50000 0.50000 0.00000 0.070 0.0708(8) . . . . K4 K Uani 0.50000 0.9732(3) 0.25000 0.880 0.0391(14) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 ' 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' V V 0.3005 0.5294 ' 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O14 Cd1 O22 84.1(3) 2_655 . 2_655 yes O12 Cd1 O14 176.8(3) 5_445 . 2_655 yes O14 Cd1 O21 86.6(3) 2_655 . 7_565 yes O14 Cd1 O14 82.6(3) 2_655 . 8_464 yes O11 Cd1 O14 94.7(3) 8_465 . 2_655 yes O12 Cd1 O22 92.7(3) 5_445 . 2_655 yes O21 Cd1 O22 166.4(3) 7_565 . 2_655 yes O14 Cd1 O22 89.6(3) 8_464 . 2_655 yes O11 Cd1 O22 111.6(3) 8_465 . 2_655 yes O12 Cd1 O21 96.7(3) 5_445 . 7_565 yes O12 Cd1 O14 97.7(3) 5_445 . 8_464 yes O11 Cd1 O12 86.3(3) 8_465 . 5_445 yes O14 Cd1 O21 79.5(3) 8_464 . 7_565 yes O11 Cd1 O21 78.9(3) 8_465 . 7_565 yes O11 Cd1 O14 158.4(3) 8_465 . 8_464 yes O11 Cd2 O21 86.2(3) 1_556 . 1_556 yes O11 Cd2 O11 110.0(3) 1_556 . 2_655 yes O11 Cd2 O21 76.2(3) 1_556 . 2_655 yes O11 Cd2 O13 88.4(3) 1_556 . 7_666 yes O11 Cd2 O13 158.9(3) 1_556 . 8_465 yes O11 Cd2 O21 76.2(3) 2_655 . 1_556 yes O21 Cd2 O21 149.2(3) 1_556 . 2_655 yes O13 Cd2 O21 116.5(3) 7_666 . 1_556 yes O13 Cd2 O21 88.4(3) 8_465 . 1_556 yes O11 Cd2 O21 86.2(3) 2_655 . 2_655 yes O11 Cd2 O13 158.9(3) 2_655 . 7_666 yes O11 Cd2 O13 88.4(3) 2_655 . 8_465 yes O13 Cd2 O21 88.4(3) 7_666 . 2_655 yes O13 Cd2 O21 116.5(3) 8_465 . 2_655 yes O13 Cd2 O13 75.8(3) 7_666 . 8_465 yes O22 Cd3 O22 180.00 . . 3_665 yes O13 Cd3 O22 78.9(3) 6_645 . . yes O13 Cd3 O22 101.1(3) 8_464 . . yes O13 Cd3 O22 101.1(3) 6_645 . 3_665 yes O13 Cd3 O22 78.9(3) 8_464 . 3_665 yes O13 Cd3 O13 180.00 6_645 . 8_464 yes O12 Cd4 O12 164.7(3) . . 2_655 yes O12 Cd4 O12 96.6(3) . . 3_675 yes O12 Cd4 O12 81.3(3) . . 4_575 yes O12 Cd4 O12 81.3(3) 2_655 . 3_675 yes O12 Cd4 O12 96.6(3) 2_655 . 4_575 yes O12 Cd4 O12 164.7(3) 3_675 . 4_575 yes O11 V1 O12 106.8(4) . . . yes O11 V1 O13 115.0(5) . . . yes O11 V1 O14 108.1(4) . . . yes O12 V1 O13 110.9(4) . . . yes O12 V1 O14 107.4(4) . . . yes O13 V1 O14 108.4(4) . . . yes O21 V2 O22 105.3(4) . . . yes O21 V2 O21 110.5(4) . . 2_655 yes O21 V2 O22 118.0(4) . . 2_655 yes O21 V2 O22 118.0(4) 2_655 . . yes O22 V2 O22 99.9(5) . . 2_655 yes O21 V2 O22 105.3(4) 2_655 . 2_655 yes O14 K1 O21 79.5(3) 8_464 . 7_565 yes O11 K1 O21 78.9(3) 8_465 . 7_565 yes O11 K1 O14 158.4(3) 8_465 . 8_464 yes O21 K1 O22 166.4(3) 7_565 . 2_655 yes O14 K1 O22 84.1(3) 2_655 . 2_655 yes O12 K1 O14 176.8(3) 5_445 . 2_655 yes O14 K1 O21 86.6(3) 2_655 . 7_565 yes O14 K1 O14 82.6(3) 2_655 . 8_464 yes O11 K1 O14 94.7(3) 8_465 . 2_655 yes O12 K1 O22 92.7(3) 5_445 . 2_655 yes O12 K1 O21 96.7(3) 5_445 . 7_565 yes O14 K1 O22 89.6(3) 8_464 . 2_655 yes O11 K1 O22 111.6(3) 8_465 . 2_655 yes O12 K1 O14 97.7(3) 5_445 . 8_464 yes O11 K1 O12 86.3(3) 8_465 . 5_445 yes O22 K3 O22 180.00 . . 3_665 yes Cd2 O11 V1 137.4(5) 1_554 . . yes Cd1 O11 V1 120.3(5) 8_564 . . yes Cd1 O11 Cd2 102.3(3) 8_564 . 1_554 yes Cd4 O12 Cd4 83.4(3) . . 3_675 yes Cd4 O12 V1 110.8(4) 3_675 . . yes Cd1 O12 V1 137.8(5) 5_555 . . yes Cd4 O12 V1 107.4(4) . . . yes Cd3 O13 V1 121.5(5) 6_655 . . yes Cd2 O13 V1 121.7(4) 7_666 . . yes Cd2 O13 Cd3 98.5(4) 7_666 . 6_655 yes Cd1 O14 V1 116.0(4) 2_655 . . yes Cd1 O14 V1 141.0(4) 8_565 . . yes Cd1 O14 Cd1 97.4(3) 2_655 . 8_565 yes Cd1 O21 V2 124.3(5) 7_565 . . yes Cd1 O21 Cd2 99.2(3) 7_565 . 1_554 yes Cd2 O21 V2 121.4(4) 1_554 . . yes V2 O22 K3 108.7(5) . . . yes Cd1 O22 V2 122.2(5) 2_655 . . yes Cd3 O22 V2 108.7(5) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O14 2.312(7) . 2_655 yes Cd1 O22 2.177(10) . 2_655 yes Cd1 O12 2.214(8) . 5_445 yes Cd1 O21 2.284(9) . 7_565 yes Cd1 O14 2.284(8) . 8_464 yes Cd1 O11 2.225(9) . 8_465 yes Cd2 O11 2.300(9) . 1_556 yes Cd2 O21 2.345(8) . 1_556 yes Cd2 O11 2.300(8) . 2_655 yes Cd2 O21 2.345(8) . 2_655 yes Cd2 O13 2.332(9) . 7_666 yes Cd2 O13 2.332(9) . 8_465 yes Cd3 O22 2.326(9) . . yes Cd3 O22 2.326(9) . 3_665 yes Cd3 O13 2.418(9) . 6_645 yes Cd3 O13 2.418(9) . 8_464 yes Cd4 O12 2.749(9) . . yes Cd4 O12 2.749(9) . 2_655 yes Cd4 O12 2.666(8) . 3_675 yes Cd4 O12 2.666(8) . 4_575 yes V1 O11 1.727(8) . . yes V1 O12 1.674(9) . . yes V1 O13 1.732(11) . . yes V1 O14 1.691(8) . . yes V2 O21 1.707(8) . . yes V2 O22 1.707(10) . . yes V2 O21 1.707(8) . 2_655 yes V2 O22 1.707(10) . 2_655 yes K1 O14 2.312(7) . 2_655 yes K1 O22 2.177(10) . 2_655 yes K1 O12 2.214(8) . 5_445 yes K1 O21 2.284(9) . 7_565 yes K1 O14 2.284(8) . 8_464 yes K1 O11 2.225(9) . 8_465 yes K3 O22 2.326(9) . . yes K3 O22 2.326(9) . 3_665 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O13 Cd3 O22 V2 -127.5(5) 6_645 . . . no O13 Cd3 O22 V2 52.6(5) 8_464 . . . no O12 V1 O11 Cd2 -85.9(6) . . . 1_554 no O12 V1 O11 Cd1 95.8(5) . . . 8_564 no O13 V1 O11 Cd2 150.6(6) . . . 1_554 no O13 V1 O11 Cd1 -27.7(6) . . . 8_564 no O14 V1 O11 Cd2 29.4(7) . . . 1_554 no O14 V1 O11 Cd1 -149.0(4) . . . 8_564 no O11 V1 O12 Cd1 -120.6(6) . . . 5_555 no O13 V1 O12 Cd1 5.4(8) . . . 5_555 no O14 V1 O12 Cd1 123.6(6) . . . 5_555 no O11 V1 O13 Cd3 172.5(4) . . . 6_655 no O11 V1 O13 Cd2 -61.8(6) . . . 7_666 no O12 V1 O13 Cd3 51.2(6) . . . 6_655 no O12 V1 O13 Cd2 176.9(4) . . . 7_666 no O14 V1 O13 Cd3 -66.4(5) . . . 6_655 no O14 V1 O13 Cd2 59.3(6) . . . 7_666 no O11 V1 O14 Cd1 59.1(6) . . . 2_655 no O11 V1 O14 Cd1 -154.7(7) . . . 8_565 no O12 V1 O14 Cd1 174.1(4) . . . 2_655 no O12 V1 O14 Cd1 -39.8(9) . . . 8_565 no O13 V1 O14 Cd1 -66.1(5) . . . 2_655 no O13 V1 O14 Cd1 80.1(8) . . . 8_565 no O22 V2 O21 Cd2 14.8(6) . . . 1_554 no O22 V2 O21 Cd1 144.7(5) . . . 7_565 no O21 V2 O22 Cd3 -78.5(5) . . . . no O21 V2 O22 Cd1 88.3(6) . . . 2_655 no O21 V2 O22 Cd3 157.7(4) 2_655 . . . no O22 V2 O22 Cd3 44.3(5) 2_655 . . . no O21 V2 O21 Cd2 143.2(5) . . 2_655 . no O22 V2 O21 Cd2 -95.6(6) . . 2_655 . no O21 V2 O22 Cd1 -35.5(7) . . 2_655 . no O22 V2 O22 Cd1 -148.8(5) . . 2_655 . no