#------------------------------------------------------------------------------ #$Date: 2016-02-16 16:55:33 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176466 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101656.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_8101656 loop_ _publ_author_name 'Klepp, O. Kurt' 'Sturmayr, Dietmar' _publ_section_title ; Crystal structure of kalium copper trithiohafnate(IV), KCuHfS~3~ ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 693 _journal_page_last 693 _journal_volume 213 _journal_year 1998 _chemical_formula_structural 'Cu1 Hf1 K1 S3' _chemical_formula_sum 'Cu Hf K S3' _chemical_formula_weight 377.32 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 3.717(3) _cell_length_b 14.011(9) _cell_length_c 9.766(6) _cell_measurement_temperature 294 _cell_volume 509(1) _diffrn_ambient_temperature 294 _exptl_crystal_density_diffrn 4.93 _refine_ls_R_factor_obs 0.033 _refine_ls_wR_factor_obs 0.028 _cod_original_formula_sum 'Cu1 Hf1 K1 S3' _cod_database_code 8101656 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 K 0.012(3) 0.018(3) 0.024(3) 0.0000 0.0000 0.0000 Cu 0.013(2) 0.016(2) 0.008(2) 0.0000 0.0000 0.0000 Hf 0.0080(4) 0.0073(4) 0.0081(4) 0.0000 0.0000 -0.001(1) S1 0.009(3) 0.011(3) 0.005(3) 0.0000 0.0000 0.0000 S2 0.007(2) 0.009(2) 0.008(2) 0.0000 0.0000 0.002(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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag K 0.5000 0.2447(5) 0.2500 0.018(2) Uani 1 ? Cu 0.0000 0.4613(2) 0.2500 0.0123(8) Uani 1 ? Hf 0.5000 0.5000 0.0000 0.0078(2) Uani 1 calc S1 0.0000 0.0630(5) 0.2500 0.008(2) Uani 1 ? S2 0.0000 0.3780(3) 0.0485(5) 0.008(1) Uani 1 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K K 3.717000(7) ? K Cu 3.558(8) ? K Cu 3.558(8) ? K Cu 3.971(9) ? K Cu 3.558(8) ? K Cu 3.558(8) ? K Cu 3.971(9) ? K Cu 3.558(8) ? K Cu 3.558(8) ? K Cu 3.971(9) ? K Cu 3.558(8) ? K Cu 3.558(8) ? K Cu 3.971(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S1 3.152(9) ? K S2 3.288(6) ? K S2 3.288(6) ? K S2 3.385(6) ? K S2 3.288(6) ? K S2 3.288(6) ? K S2 3.385(6) ? K S2 3.288(6) ? K S2 3.288(6) ? K S2 3.385(6) ? K S2 3.288(6) ? K S2 3.288(6) ? K S2 3.385(6) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Cu 3.717000(1) ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu Hf 3.1160 ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S1 2.342(5) ? Cu S2 2.287(6) ? Cu S2 3.684(6) ? Cu S2 3.684(6) ? Cu S2 2.287(6) ? Cu S2 2.287(6) ? Cu S2 3.684(6) ? Cu S2 3.684(6) ? Cu S2 2.287(6) ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf Hf 3.7170 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S1 2.5961 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? Hf S2 2.5691 ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S1 3.717000(7) ? S1 S2 3.747(7) ? S1 S2 3.747(7) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.747(7) ? S1 S2 3.747(7) ? S1 S2 3.747(7) ? S1 S2 3.747(7) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.555(5) ? S1 S2 3.747(7) ? S1 S2 3.747(7) ? S2 S2 3.717000(4) ? S2 S2 3.717000(4) ? S2 S2 3.55(1) ? S2 S2 3.93(1) ? S2 S2 3.93(1) ? S2 S2 3.55(1) ? S2 S2 3.717000(4) ? S2 S2 3.717000(4) ?