#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005225.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_2005225 loop_ _publ_author_name 'Erragh, F.' 'Boukhari, A.' 'Holt, E. M.' _publ_section_title ; Lithium Dicobalt Tripolyphosphate and Lithium Dinickel Tripolyphosphate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1867 _journal_page_last 1869 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'Li Co2 P3 O10' _chemical_formula_moiety 'Li Co2 P3 O10' _chemical_formula_sum 'Co2 Li O10 P3' _chemical_formula_weight 377.7 _chemical_name_systematic 'Lithium dicobalt tripolyphosphate' _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 97.80(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.655(2) _cell_length_b 8.565(3) _cell_length_c 9.103(3) _cell_measurement_reflns_used 45 _cell_measurement_temperature 298 _cell_measurement_theta_max 12.85 _cell_measurement_theta_min 10.2 _cell_volume 359.6(2) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_structure_refinement 'SHELXTL-Plus (Sheldrick, 1992)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Syntex P4 automated' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0371 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1054 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 1.5 _diffrn_standards_decay_% <5 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.329 _exptl_absorpt_correction_T_max 0.72 _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_type 'semi-empirical from \y scans (XEMP; Siemens, 1991)' _exptl_crystal_colour blue-purple _exptl_crystal_density_diffrn 3.49 _exptl_crystal_description chunk _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.67 _refine_diff_density_min -0.48 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.13 _refine_ls_matrix_type full _refine_ls_number_parameters 86 _refine_ls_number_reflns 680 _refine_ls_R_factor_obs 0.034 _refine_ls_shift/esd_max 0.000 _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 0.046 _reflns_number_observed 610 _reflns_number_total 680 _reflns_observed_criterion F>4.0\s(F) _[local]_cod_data_source_file br1124.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'P 21/m' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' value 'uani' changed to 'Uani' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 359.4(2) _cod_database_code 2005225 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,1/2+y,-z x,1/2-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_thermal_displace_type Co1 .0379(1) .0671(1) .3346(1) .024(1) Uani P1 .4616(3) .25 .1433(2) .022(1) Uani P2 -0.6675(3) .25 .8227(2) .023(1) Uani P3 -0.3970(3) .25 .5361(3) .023(1) Uani O11 .2861(6) .1012(4) .1564(3) .028(1) Uani O12 .7615(9) .25 .2385(4) .026(1) Uani O21 -0.4343(9) .25 .7111(4) .028(1) Uani O22 -0.4433(9) .25 .9743(4) .024(8) Uani O23 -0.8404(7) .1006(4) .8140(3) .029(1) Uani O31 -0.2267(6) .1002(4) .5151(1) .025(1) Uani O32 -0.6999(9) .25 .4465(4) .024(1) Uani Li1 0 0 0 .047(5) 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 Co1 0.0240(10) 0.0250(10) 0.0220(10) 0.0000(10) 0.0030(10) 0.0000(10) P1 0.0210(10) 0.0250(10) 0.0200(10) 0.000 0.0020(10) 0.000 P2 0.0230(10) 0.0250(10) 0.0210(10) 0.000 0.0020(10) 0.000 P3 0.0220(10) 0.0250(10) 0.0210(10) 0.000 0.0030(10) 0.000 O11 0.026(2) 0.031(2) 0.0250(10) -0.0020(10) 0.0040(10) -0.0020(10) O12 0.024(2) 0.026(3) 0.026(2) 0.000 0.0010(10) 0.000 O21 0.028(2) 0.037(3) 0.018(2) 0.000 0.002(2) 0.000 O22 0.021(2) 0.032(3) 0.020(2) 0.000 0.003(2) 0.000 O23 0.027(2) 0.031(2) 0.029(2) -0.0030(10) 0.0040(10) -0.0020(10) O31 0.0240(10) 0.027(2) 0.0240(10) 0.0020(10) 0.0020(10) 0.0020(10) O32 0.022(2) 0.024(2) 0.027(2) 0.000 0.002(2) 0.000 Li1 0.059(8) 0.047(9) 0.036(6) -0.013(8) 0.013(6) -0.007(6) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li 0.4 1.1 International_Tables_Vol_IV_Table_2.2B Co 0.4 1.1 International_Tables_Vol_IV_Table_2.2B P 0.09 0.095 International_Tables_Vol_IV_Table_2.2B O 0.006 0.008 International_Tables_Vol_IV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 -2 1 0 2 1 -3 1 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 O11 Co1 O31 . . . 164.70(10) no O11 Co1 O12 . . 1_455 86.90(10) no O31 Co1 O12 . . 1_455 81.10(10) no O11 Co1 O23 . . 2_456 80.70(10) no O31 Co1 O23 . . 2_456 109.20(10) no O12 Co1 O23 1_455 . 2_456 92.90(10) no O11 Co1 O31 . . 2_556 111.60(10) no O31 Co1 O31 . . 2_556 80.10(10) no O12 Co1 O31 1_455 . 2_556 161.20(10) no O23 Co1 O31 2_456 . 2_556 93.50(10) no O32 Co1 O31 1_655 . 1_655 91.60(10) no O11 Co1 O32 . . 1_655 85.90(10) no O31 Co1 O32 . . 1_655 83.80(10) no O12 Co1 O32 1_455 . 1_655 86.10(10) no O23 Co1 O32 2_456 . 1_655 166.7(2) no O11 Li1 O11 . . 2_555 180.00(10) no O23 Li1 O23 2_456 . 1_654 180.00(10) no O11 Li1 O23 . . 1_654 96.90(10) no O11 Li1 O23 2_555 . 1_654 83.10(10) no O11 Li1 O23 . . 2_456 83.10(10) no O11 Li1 O23 2_555 . 2_456 96.90(10) no O11 P1 O11 . . 4_555 113.1(3) no O11 P1 O22 1_456 1_456 . 106.60(10) no O11 P1 O22 4_456 1_456 . 106.60(10) no O11 P1 O12 . . . 114.20(10) no O12 P1 O11 . . 4_555 114.20(10) no O12 P1 O22 4_456 1_456 . 100.7(2) no O21 P2 O23 . . . 111.9(2) no O21 P2 O23 . . 4_555 111.9(2) no O23 P2 O23 . . 4_555 116.1(3) no O21 P2 O22 . . . 97.4(2) no O22 P2 O23 . . . 108.90(10) no O22 P2 O23 . . 4_555 108.90(10) no O21 P3 O32 . . . 108.0(2) no O21 P3 O31 . . 4_555 104.40(10) no O32 P3 O31 . . 4_555 112.80(10) no O21 P3 O31 . . . 104.40(10) no O31 P3 O32 . . . 112.80(10) no O31 P3 O31 . . 4_555 113.6(3) no P2 O22 P1 . . 1_456 124.8(3) no P2 O21 P3 . . . 143.3(2) no 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 Co1 O11 . 1_555 2.136(3) yes Co1 O31 . 1_555 2.201(3) yes Co1 O12 . 1_455 2.138(3) yes Co1 O23 . 2_456 2.098(3) yes Co1 O31 . 2_556 2.090(3) yes Co1 O32 . 1_655 2.155(3) yes Li1 O11 . . 2.009(3) yes Li1 O23 . 2_456 2.122(3) yes Li1 O23 . 1_654 2.122(3) yes Li1 O11 . 2_555 2.009(3) yes P1 O11 . . 1.527(4) yes P1 O11 . 4_555 1.527(4) yes P1 O12 . . 1.540(4) yes P1 O22 1_456 . 1.658(4) yes P2 O21 . . 1.584(5) yes P2 O23 . . 1.508(4) yes P2 O22 . . 1.613(4) yes P2 O23 . 4_555 1.508(4) yes P3 O31 . 4_555 1.534(3) yes P3 O31 . . 1.534(3) yes P3 O21 . . 1.626(4) yes P3 O32 . . 1.530(4) yes