#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005102.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_2005102 loop_ _publ_author_name 'Boutfessi, A.' 'Boukhari, A.' 'Holt, E. M.' _publ_section_title ; Copper(II) Diiron(III) Pyrophosphate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1597 _journal_page_last 1599 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'Cu1 Fe2 (P2 O7)2' _chemical_formula_moiety 'Cu1 Fe2 O14 P4' _chemical_formula_sum 'Cu Fe2 O14 P4' _chemical_formula_weight 523.1 _chemical_name_systematic ; Copper(II) Iron(III) Diphosphate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 91.99(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.5890(10) _cell_length_b 5.1630(10) _cell_length_c 15.633(3) _cell_measurement_reflns_used 45 _cell_measurement_temperature 298 _cell_measurement_theta_max 17.2 _cell_measurement_theta_min 9.5 _cell_volume 531.50(17) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1991a)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_structure_refinement SHELXL86 _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Syntex P4 four-circle' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator 'highly oriented graphite crystal' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2303 _diffrn_reflns_theta_max 23.5 _diffrn_reflns_theta_min 3.5 _diffrn_standards_decay_% negligible _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.364 _exptl_absorpt_correction_T_max 0.45 _exptl_absorpt_correction_T_min 0.28 _exptl_absorpt_correction_type 'semi-empirical via \y scan (XEMP; Siemens, 1991b)' _exptl_crystal_colour blue--green _exptl_crystal_density_diffrn 3.269 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chunk _exptl_crystal_F_000 506 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.25 _refine_diff_density_min -0.75 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.26 _refine_ls_matrix_type full _refine_ls_number_parameters 98 _refine_ls_number_reflns 1253 _refine_ls_R_factor_obs .0420 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0008F^2^]' _refine_ls_wR_factor_obs .0541 _reflns_number_observed 1253 _reflns_number_total 1553 _reflns_observed_criterion F>6.0\s(F) _[local]_cod_data_source_file br1137.cif _[local]_cod_data_source_block holt1 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'Cu1 Fe2 O14 P4' _cod_original_cell_volume 531.52(8) _cod_database_code 2005102 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2-y,1/2+z 1/2-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_thermal_displace_type Cu1 0 0 0 .0260(10) Uani Fe1 .33480(10) .24300(10) .11950(10) .0210(10) Uani P2 .35650(10) .2781(2) -.09470(10) .0210(10) Uani P1 -.05150(10) .2541(2) -0.16860(10) .0210(10) Uani O21 .2440(4) .2024(6) -.0130(3) .0250(10) Uani O11 .1895(4) .2815(6) -0.1708(2) .0260(10) Uani O12 -.0814(4) -.0036(5) -0.1191(2) .0240(10) Uani O13 -0.1324(4) .4751(5) -0.1180(2) .0260(10) Uani O14 -0.1287(4) .2281(6) -0.2587(2) .0270(10) Uani O22 .5118(4) .0828(6) -0.1171(2) .0280(10) Uani O23 .4357(4) .5519(6) -.0876(2) .0260(10) Uani 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 Cu1 0.0250(10) 0.0310(10) 0.0210(10) -0.0040(10) -0.0010(10) 0.0020(10) Fe1 0.0210(10) 0.0230(10) 0.0200(10) 0.0000(10) 0.0000(10) 0.0000(10) P2 0.020(2) 0.0240(10) 0.0190(10) -0.0010(10) 0.0000(10) 0.0010(10) P1 0.0210(10) 0.0240(10) 0.0180(10) 0.0010(10) -0.0010(10) 0.0000(10) O11 0.0210(10) 0.0360(10) 0.0200(10) -0.0020(10) -0.0010(10) 0.0020(10) O12 0.0230(10) 0.0260(10) 0.0210(10) -0.0020(10) -0.0020(10) 0.0020(10) O13 0.0270(10) 0.0270(10) 0.0250(10) 0.0050(10) -0.0020(10) -0.0020(10) O14 0.0280(10) 0.0330(10) 0.0200(10) -0.0020(10) -0.0030(10) 0.0010(10) O21 0.0240(10) 0.0300(10) 0.0200(10) -0.0040(10) 0.0020(10) 0.0020(10) O22 0.0270(10) 0.0270(10) 0.0300(10) 0.0040(10) 0.0040(10) 0.0010(10) O23 0.0250(10) 0.0270(10) 0.0260(10) -0.0040(10) 0.0010(10) -0.0010(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.4 1.0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu 0.3 1.4 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P 0.1 0.2 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O 0.008 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O21 Cu1 O12 . . 96.20(10) no O12 Cu1 O21 . 2_555 83.80(10) no O12 Cu1 O21 . 2_555 180.0 no O21 Cu1 O21 . 2_555 180.0 no O21 Cu1 O12 . 2_555 83.80(10) no O21 Cu1 O12 2_555 2_555 96.20(10) no O21 Fe1 O12 . 2_555 75.00(10) no O12 Fe1 O13 2_555 2_565 84.00(10) no O12 Fe1 O14 2_555 3_555 97.00(10) no O21 Fe1 O22 . 2_655 91.40(10) no O13 Fe1 O22 3_565 2_655 168.40(10) no O21 Fe1 O23 . 2_665 89.90(10) no O13 Fe1 O23 3_565 2_665 97.30(10) no O22 Fe1 O23 2_655 2_665 93.20(10) no O21 Fe1 O13 . 2_565 83.90(10) no O21 Fe1 O14 . 3_555 170.90(10) no O13 Fe1 O14 2_565 3_555 90.90(10) no O12 Fe1 O22 2_555 2_655 84.50(10) no O14 Fe1 O22 3_555 2_655 92.20(10) no O12 Fe1 O23 2_555 2_665 164.70(10) no O14 Fe1 O23 3_555 2_665 98.10(10) no O21 P2 O22 . . 112.1(2) no O21 P2 O23 . . 110.5(2) no O22 P2 O23 . . 114.4(2) no O11 P1 O13 . . 108.5(2) no O11 P1 O14 . . 107.2(2) no O13 P1 O14 . . 116.9(2) no O21 P2 O11 . . 106.30(10) no O11 P2 O22 . . 107.1(2) no O11 P2 O23 . . 105.8(2) no O11 P1 O12 . . 103.3(2) no O12 P1 O13 . . 109.6(2) no O12 P1 O14 . . 110.4(2) no P2 O11 P1 . . 130.2(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O21 . 1.934(3) yes Cu1 O21 2_555 1.934(3) yes Cu1 O12 . 1.920(3) yes Cu1 O12 2_555 1.920(3) yes Fe1 O21 . 2.146(3) yes Fe1 O13 2_565 1.973(3) yes Fe1 O22 2_655 1.964(3) yes Fe1 O12 2_555 2.077(3) yes Fe1 O14 3_555 1.916(3) yes Fe1 O23 2_665 1.926(3) yes P2 O21 . 1.550(3) yes P2 O22 . 1.487(3) yes P1 O11 . 1.596(3) yes P1 O13 . 1.498(3) yes P2 O11 . 1.592(3) yes P2 O23 . 1.510(3) yes P1 O12 . 1.555(3) yes P1 O14 . 1.487(3) yes _journal_paper_doi 10.1107/S0108270196000856