#====================================================================== data_RIETAN_publ #====================================================================== _audit_creation_date 2002-07-08 _audit_creation_method 'Converted from *.lst using lst2cif' #====================================================================== # SUBMISSION DETAILS _publ_contact_author_name '?' _publ_contact_author_address ; ; _publ_contact_author_email ? _publ_contact_author_fax '?' _publ_contact_author_phone '?' _publ_requested_journal '?' _publ_requested_category ? _publ_contact_letter ; ; #====================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) #_journal_date_recd_electronic #_journal_date_to_coeditor #_journal_date_from_coeditor #_journal_date_accepted #_journal_date_printers_first #_journal_date_printers_final #_journal_date_proofs_out #_journal_date_proofs_in #_journal_coeditor_name #_journal_coeditor_code #_journal_coeditor_notes #_journal_techeditor_code #_journal_paper_category #_journal_compatibility_tag #_journal_techeditor_notes #_journal_coden_ASTM #_journal_name_full #_journal_year #_journal_volume #_journal_issue #_journal_page_first #_journal_page_last #_journal_suppl_publ_number #_journal_suppl_publ_pages #====================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address '?' ; ; #====================================================================== # TEXT _publ_section_synopsis ; ; _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ; #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_RIETAN1 _pd_block_id '2002-07-08|PHASE_01|..creator_name..|..instr_name..' _pd_phase_name Cu3Fe4(PO4)6 _chemical_formula_sum 'Cu3 Fe4 P6 O24' _cell_length_a 7.9296(1) _cell_length_b 9.3275(2) _cell_length_c 6.2555(1) _cell_angle_alpha 107.160(1) _cell_angle_beta 101.011(1) _cell_angle_gamma 105.830(1) _cell_volume 406.34(1) _cell_formula_units ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol M1 2 1.0 0.4480(4) 0.1169(4) 0.3864(6) Biso 0.04(8) Fe3+ M2 2 1.0 -0.1967(3) 0.2743(3) 0.2672(4) Biso 1.16(8) Cu2+ M3 2 1.0 -0.2799(4) -0.4747(4) 0.0472(5) Biso 0.28(9) Fe3+ M4 1 0.9376 0.0 0.0 0.0 Biso 2.2(1) Cu2+ P1 2 1.0 -0.4007(7) -0.1666(6) 0.0983(9) Biso 1.0(1) P P2 2 1.0 0.2309(6) 0.3706(5) 0.4022(9) Biso 0.1(1) P P3 2 1.0 0.1466(7) -0.2356(6) 0.2302(8) Biso 1.0(1) P O1 2 1.0 0.032(1) 0.245(1) 0.288(1) Biso 0.50(7) O- O2 2 1.0 -0.462(1) -0.083(1) 0.311(2) Biso 0.50(7) O- O3 2 1.0 0.276(1) 0.464(1) 0.248(2) Biso 0.50(7) O- O4 2 1.0 0.359(1) 0.278(1) 0.439(1) Biso 0.50(7) O- O5 2 1.0 0.271(1) -0.223(1) 0.465(2) Biso 0.50(7) O- O6 2 1.0 -0.453(1) -0.347(1) 0.068(1) Biso 0.50(7) O- O7 2 1.0 -0.188(1) -0.077(1) 0.133(1) Biso 0.50(7) O- O8 2 1.0 -0.475(1) 0.164(1) 0.122(2) Biso 0.50(7) O- O9 2 1.0 -0.201(1) 0.332(1) -0.013(2) Biso 0.50(7) O- O10 2 1.0 -0.248(1) -0.496(1) 0.360(2) Biso 0.50(7) O- O11 2 1.0 0.203(1) -0.053(1) 0.233(1) Biso 0.50(7) O- O12 2 1.0 -0.055(1) -0.302(1) 0.206(2) Biso 0.50(7) O- #---------------------------------------------------------------------- data_RIETAN2 _pd_block_id '2002-07-08|PHASE_02|..creator_name..|..instr_name..' _pd_phase_name Cu3(PO4)2 _chemical_formula_sum 'Cu3 P2 O8' _cell_length_a 4.85642 _cell_length_b 5.29074 _cell_length_c 6.18724 _cell_angle_alpha 72.3626 _cell_angle_beta 86.9965 _cell_angle_gamma 68.5473 _cell_volume 140.7001 _cell_formula_units ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Cu1 1 1.0 0.0 0.0 0.0 Biso 1.0 Cu2+ Cu2 2 1.0 0.29117 0.24661 0.30896 Biso 1.0 Cu2+ P21 2 1.0 0.34286 0.35759 0.74501 Biso 1.0 P O21 2 1.0 -0.1536 0.3443 0.3389 Biso 1.0 O- O22 2 1.0 0.3324 0.6515 0.1695 Biso 1.0 O- O23 2 1.0 0.2303 0.2274 0.0049 Biso 1.0 O- O24 2 1.0 0.3786 0.1498 0.6334 Biso 1.0 O- #---------------------------------------------------------------------- data_RIETAN3 _pd_block_id '2002-07-08|PHASE_03|..creator_name..|..instr_name..' _pd_phase_name Cu2P2O7 _chemical_formula_sum 'Cu2 P2 O7' _cell_length_a 6.85128 _cell_length_b 8.11775 _cell_length_c 9.15352 _cell_angle_alpha 90.0 _cell_angle_beta 109.3000 _cell_angle_gamma 90.0 _cell_volume 480.4807 _cell_formula_units ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Cu3 8 1.0 -0.02983 0.31894 0.51051 Biso 1.0 Cu2+ P31 8 1.0 0.19085 -0.00087 0.1965 Biso 1.0 P O31 4 1.0 0.0 0.0466 0.25 Biso 1.0 O- O32 8 1.0 0.3757 0.0002 0.3614 Biso 1.0 O- O33 8 1.0 0.2208 0.1559 0.1128 Biso 1.0 O- O34 8 1.0 0.1785 -0.1508 0.1179 Biso 1.0 O- #====================================================================== # POWDER SPECIMEN AND EXPERIMENTAL DATA data_RIETAN01 _pd_block_id '2002-07-08|POWSET_01|..creator_name..|..instr_name..' _pd_meas_datetime_initialed ? _pd_meas_info_author_name "?" _pd_meas_info_author_email ? _pd_meas_info_author_address ; ; _pd_calc_method "Rietveld Refinement" _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_source '?' _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type '?' _diffrn_detector '?' _diffrn_detector_type ? _pd_meas_scan_method step _pd_meas_special_details ; ; _diffrn_radiation_type 'Cu K\\a~1~' _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_monochromator none _pd_meas_2theta_range_min 10.000 _pd_meas_2theta_range_max 109.990 _pd_meas_2theta_range_inc 0.010 _pd_meas_number_of_points 0 #====================================================================== # REFINEMENT DATA _pd_proc_ls_special_details ; ; _pd_proc_ls_profile_function ? _pd_proc_ls_background_function '?' _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_prof_R_factor 0.012 _pd_proc_ls_prof_wR_factor 0.015 _pd_proc_ls_prof_wR_expected 0.012 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme '?' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 23 _refine_ls_goodness_of_fit_all 1.23 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#