#------------------------------------------------------------------------------ #$Date: 2016-02-18 10:19:41 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176718 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/00/3000012.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_3000012 loop_ _publ_author_name 'Armel Le Bail' 'Thomas Hansen' 'Wilson A. Crichton' _publ_section_title ; Tetrapotassium pyrophosphates gamma and delta-K4P2O7 ; _journal_name_full 'Powder Diffraction' _journal_page_first 2 _journal_page_last 12 _journal_paper_doi 10.1017/S0885715612000954 _journal_volume 28 _journal_year 2013 _chemical_formula_moiety 'O7 P2, 4(K)' _chemical_formula_sum 'K4 O7 P2' _chemical_formula_weight 330.34 _chemical_name_common 'tetrapotassium pyrophosphate' _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_formula_units_Z 2 _cell_length_a 6.0117(4) _cell_length_b 6.0117(4) _cell_length_c 14.6215(9) _cell_measurement_temperature 870 _cell_volume 457.63(5) _computing_molecular_graphics Diamond _computing_structure_refinement FULLPROF _computing_structure_solution ESPOIR _diffrn_ambient_temperature 870 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 1.54056 _diffrn_source 'X-ray tube' _diffrn_source_target Cu _exptl_absorpt_coefficient_mu 20.754 _exptl_crystal_density_diffrn 2.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 324.0 _pd_meas_2theta_range_inc 0.029876 _pd_meas_2theta_range_max 139.00000 _pd_meas_2theta_range_min 9.00000 _pd_meas_number_of_points 4352 _pd_proc_2theta_range_inc 0.029876 _pd_proc_2theta_range_max 138.7744 _pd_proc_2theta_range_min 8.7744 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 11.5 _pd_proc_ls_prof_wR_expected 5.24 _pd_proc_ls_prof_wR_factor 9.05 _pd_proc_wavelength 1.540560 _pd_spec_mounting ' ?' _refine_ls_number_parameters 55 _refine_ls_number_reflns 432 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 3.21 _cod_data_source_file gamma-K4P2O7-600C.cif _cod_data_source_block gamma-K4P2O7-600C _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' 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 1715 2011-07-08 13:25:40Z adriana Releasing structure 3000012 into public domain as published material. ; _cod_original_cell_volume 457.63(8) _cod_original_formula_sum 'K4 O7 P2 ' _cod_database_code 3000012 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z+1/2 -y,x-y,z -x,-y,z+1/2 -x+y,-x,z y,-x+y,z+1/2 -y,-x,z -x,-x+y,z+1/2 -x+y,y,z y,x,z+1/2 x,x-y,z x-y,-y,z+1/2 -x,-y,-z -x+y,-x,-z+1/2 y,-x+y,-z x,y,-z+1/2 x-y,x,-z -y,x-y,-z+1/2 y,x,-z x,x-y,-z+1/2 x-y,-y,-z -y,-x,-z+1/2 -x,-x+y,-z -x+y,y,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol K1 0.33333 0.66667 0.59114(16) 0.0695(13) 1.00000 Uiso K K2 0.00000 0.00000 0.25000 0.054(3) 1.00000 Uiso K K3 0.00000 0.00000 0.50000 0.066(3) 1.00000 Uiso K P 0.33333 0.66667 0.3548(2) 0.0349(11) 1.00000 Uiso P O1 0.1968(4) 0.3936(4) 0.3833(2) 0.0909(14) 1.00000 Uiso O O2 0.33333 0.66667 0.25000 0.107(4) 1.00000 Uiso O loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280 0.36500 1.06600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490 0.28300 0.43400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 K1 K1 4.376(2) 13_566 K1 K2 4.1764(13) 2_555 K1 K3 3.7179(8) . K1 P 3.456(4) . K1 P 3.5597(8) 13_566 K1 O1 3.355(4) . K2 K3 3.65539 . K2 P 3.7941(12) . K2 O1 2.828(3) . K2 O2 3.47089(3) . K3 P 4.0687(15) . K3 O1 2.667(2) . P P 3.065(4) 14_565 P O1 1.481(2) . P O2 1.532(3) .