#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/66/2006658.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006658 loop_ _publ_author_name 'Kobashi, Dilshat' 'Kohara, Shizuo' 'Yamakawa, Junji' 'Kawahara, Akira' _publ_section_title ; Structure d'un Diphosphate Synth\'etique de Cobalt: Co~2~P~2~O~7~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1523 _journal_page_last 1525 _journal_paper_doi 10.1107/S0108270197006689 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'Co2 O7 P2' _chemical_formula_weight 291.80 _chemical_name_systematic ' Diphosphate synth\'etique de Cobalt: Co~2~P~2~O~7~' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_type_scat_source ' International Tables for X-ray Crystallography (Vol. IV)' _cell_angle_alpha 90.00 _cell_angle_beta 97.45(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.3390(10) _cell_length_b 9.9230(10) _cell_length_c 4.4880(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 27.46 _cell_measurement_theta_min 26.94 _cell_volume 235.76(7) _computing_cell_refinement 'AFC/MSC Diffractometer Control System' _computing_data_collection 'AFC/MSC Diffractometer Control System (Rigaku Corporation, 1991)' _computing_molecular_graphics 'ORTEPII (Johnson, 1971)' _computing_publication_material 'LISTHKL (Yamakawa & Kawahara, 1994), ATOMS2.2 (Dowty, 1992)' _computing_structure_refinement 'RSFLS-4, UNICS (Sakurai, 1971)' _computing_structure_solution ;TEXSAN (Molecular Structure Corporation, 1985), CCPC (Kawamura & Kawahara, 1980) ; _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w--2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 671 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 7.955 _exptl_absorpt_correction_T_max .672 _exptl_absorpt_correction_T_min .641 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(ABSC; Takano, Tanaka & Kusunoki, 1973)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 4.11 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatique _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.13 _refine_diff_density_min -2.05 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.31 _refine_ls_hydrogen_treatment none _refine_ls_number_parameters 51 _refine_ls_number_reflns 518 _refine_ls_R_factor_gt 0.040 _refine_ls_shift/su_max 0,093 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0,001F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.052 _reflns_number_gt 518 _reflns_number_total 671 _reflns_threshold_expression 'I > 3\s(I)' _cod_data_source_file du1177.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+0,001F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0,001F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 235.72(6) _cod_original_sg_symbol_H-M 'P 21/a' _cod_original_formula_sum 'Co2 P2 O7 ' _cod_database_code 2006658 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z -x,-y,-z x+1/2,-y+1/2,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_adp_type _atom_site_type_symbol Co .08970(10) .15750(10) .3929(2) .006 Ueq Co P .6543(2) .11040(10) .8558(3) .0050(10) Ueq P O1 .7603(6) .2015(4) .1125(9) .008(2) Ueq O O2 .8616(6) .0394(4) .7102(9) .010(2) Ueq O O3 .4681(7) .1807(3) .6220(8) .008(2) Ueq O O4 .5000 0 0 .020(3) Ueq O 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 _atom_site_aniso_type_symbol Co .0064(4) .0080(4) .0042(4) -.0016(2) -.0017(3) .0007(2) Co P .0064(6) .0073(6) .0009(6) .0000(4) -.0007(4) -.0003(4) P O1 .0079(16) .0123(16) .0041(16) -.0028(14) -.0016(13) .0000(13) O O2 .0100(16) .0117(15) .0079(17) -.0021(14) -.0004(13) .0042(13) O O3 .0083(16) .0117(16) .0043(17) .0020(13) -.0004(13) .0002(12) O O4 .025(3) .021(3) .015(3) .007(2) .002(2) -.012(2) O 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_3 _geom_angle _geom_angle_publ_flag O1 Co O1 1_455 4_455 84.2(2) yes O1 Co O2 1_455 1_455 90.4(2) yes O1 Co O2 1_455 3_656 100.8(2) yes O1 Co O3 1_455 . 159.3(2) yes O1 Co O3 1_455 4_455 80.8(3) yes O1 Co O2 4_455 1_455 169.6 yes O1 Co O2 4_455 3_656 114.5(3) yes O1 Co O3 4_455 . 76.6(4) yes O1 Co O3 4_455 4_455 88.2(4) yes O2 Co O2 3_656 1_455 75.3(3) yes O2 Co O3 1_455 . 107.2(3) yes O2 Co O3 1_455 4_455 82.1(4) yes O2 Co O3 3_656 . 94.10(10) yes O2 Co O3 3_656 4_455 157.30(10) yes O3 Co O3 4_455 . 90.9(3) yes O1 P O2 1_556 . 112.3(4) yes O1 P O3 1_556 . 113.5(5) yes O1 P O4 1_556 1_556 105.6(2) yes O2 P O3 . . 111.2(2) yes O2 P O4 . 1_556 107.7(4) yes O3 P O4 . 1_556 106.0(2) yes 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 Co O1 . 1_455 2.072(17) yes Co O1 . 4_455 2.161(8) yes Co O2 . 1_455 2.309(12) yes Co O2 . 3_656 2.0320(10) yes Co O3 . . 2.157(15) yes Co O3 . 4_455 2.057(5) yes P O1 . 1_556 1.515(7) yes P O2 . . 1.528(8) yes P O3 . . 1.517(11) yes P O4 . 1_556 1.561(5) yes