#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308975.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_4308975 loop_ _publ_author_name 'Radu Baies' 'Vincent Caignaert' 'Valerie Pralong' 'Bernard Raveau' _publ_contact_author_address ; 6 Bd Marechal Juin, 14050, Caen, France ; _publ_contact_author_email vincent.caignaert@ensicaen.fr _publ_contact_author_name 'Caignaert Vincent' _publ_section_title ; Copper Hydroxydiphosphate with a One-Dimensional Arrangement of Copper Polyhedra: Cu3[P2O6OH]2 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 2376 _journal_page_last 2380 _journal_paper_doi 10.1021/ic0485209 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'Cu3 H2 O14 P4' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.6786(4) _cell_angle_beta 76.9932(4) _cell_angle_gamma 72.0642(4) _cell_formula_units_Z 1 _cell_length_a 4.78188(3) _cell_length_b 7.03692(4) _cell_length_c 8.35736(5) _cell_measurement_temperature 291 _cell_volume 243.978(3) _computing_structure_refinement FULLPROF _computing_structure_solution EXPO _diffrn_radiation_monochromator Ge _diffrn_radiation_type X-ray _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 80.00000 _pd_meas_2theta_range_min 10.00000 _pd_meas_number_of_points 3501 _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 80.0248 _pd_proc_2theta_range_min 10.0248 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 7.8154 _pd_proc_ls_prof_wR_expected 5.5054 _pd_proc_ls_prof_wR_factor 10.4350 _pd_proc_wavelength 1.540600 _pd_spec_mounting ' ?' _refine_ls_number_parameters 45 _refine_ls_number_reflns 306 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 7.1552 _cod_data_source_file ic0485209si20041224_090516.cif _cod_data_source_block phase1:H2Cu3P4O14 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_formula_sum 'H2 Cu3 P4 O14' _cod_database_code 4308975 #BEGIN Tags that were not found in dictionaries: _pd_proc_ls_prof_cr_factor 12.1795 _pd_proc_ls_prof_cwr_factor 14.0129 _pd_proc_ls_prof_cwr_expected 7.3932 _pd_proc_ls_prof_chi2 3.5925 _pd_proc_ls_prof_echi2 3.7781 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 Cu1 0.9429(4) 0.8476(3) 0.4288(2) 0.00000 1.00000 Uiso CU+2 Cu2 0.00000 0.00000 0.00000 0.00000 1.00000 Uiso CU+2 P3 0.6296(7) 0.5091(6) 0.7015(5) 0.00000 1.00000 Uiso P P4 0.6449(8) 0.8458(6) 0.8120(5) 0.00000 1.00000 Uiso P O5 0.6781(14) 0.6668(10) 0.5192(9) 0.00000 1.00000 Uiso O-2 O6b 0.8180(15) 0.9407(11) 0.6389(8) 0.00000 1.00000 Uiso O-2 O7H 0.2902(15) 0.5123(11) 0.7499(8) 0.00000 1.00000 Uiso O-2 O8 0.6989(15) 0.5907(11) 0.8402(9) 0.00000 1.00000 Uiso O-2 O9 0.7783(14) 0.8240(10) 0.9674(9) 0.00000 1.00000 Uiso O-2 O10 0.1718(15) 0.7229(11) 0.2522(9) 0.00000 1.00000 Uiso O-2 O11 0.3147(16) 0.9466(11) 0.8097(8) 0.00000 1.00000 Uiso O-2 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 cu+2 11.81680 3.37484 7.11181 0.24408 5.78135 7.98760 1.14523 19.89700 1.14431 -2.01900 0.58900 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-2 4.75800 7.83100 3.63700 30.05000 0.00000 0.00000 0.00000 0.00000 1.59400 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ?