#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005226.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_2005226 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 Ni2 P3 O10' _chemical_formula_moiety 'Li Ni2 P3 O10' _chemical_formula_sum 'Li Ni2 O10 P3' _chemical_formula_weight 377.3 _chemical_name_systematic 'Lithium dinickel 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 98.08(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.576(1) _cell_length_b 8.356(1) _cell_length_c 8.921(1) _cell_measurement_reflns_used 45 _cell_measurement_temperature 298 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 10.4 _cell_volume 337.73(9) _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 0.0355 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1368 _diffrn_reflns_theta_max 23.0 _diffrn_reflns_theta_min 3.5 _diffrn_standards_decay_% <5 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 6.334 _exptl_absorpt_correction_T_max 0.68 _exptl_absorpt_correction_T_min 0.25 _exptl_absorpt_correction_type 'semi-empirical from \y scans (XEMP; Siemens, 1991)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.709 _exptl_crystal_description plate _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.80 _refine_diff_density_min -1.74 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.20 _refine_ls_matrix_type full _refine_ls_number_parameters 86 _refine_ls_number_reflns 931 _refine_ls_R_factor_obs 0.052 _refine_ls_shift/esd_max 0.006 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0008F^2^]' _refine_ls_wR_factor_obs 0.063 _reflns_number_observed 792 _reflns_number_total 931 _reflns_observed_criterion F>6.0\s(F) _[local]_cod_data_source_file br1124.cif _[local]_cod_data_source_block 2 _[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 337.77(5) _cod_database_code 2005226 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 Ni1 .0366(1) .0691(1) .3363(1) .007(1) Uani Li1 0 0 0 .030(4) Uani P1 .4637(3) .25 .1452(1) .006(1) Uani P2 -0.6669(3) .25 .8209(1) .006(1) Uani P3 -0.3979(3) .25 .5346(1) .006(1) Uani O11 .2891(6) .0985(3) .1597(3) .008(1) Uani O12 .7700(9) .25 .2381(4) .009(1) Uani O21 -0.432(1) .25 .7100(4) .011(1) Uani O22 -0.4459(9) .25 .9756(4) .008(1) Uani O23 -0.8400(7) .0985(3) .8107(3) .010(1) Uani O31 -0.2283(6) .0972(3) .5129(3) .008(1) Uani O32 -0.7074(9) .25 .4462(4) .009(1) 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 Ni1 0.0120(10) 0.0000(10) 0.0080(10) 0.0000(10) 0.0010(10) 0.0000(10) Li1 0.053(9) 0.021(6) 0.012(5) -0.015(6) -0.001(5) -0.004(4) P1 0.0100(10) 0.0000(10) 0.0070(10) 0.000 0.0010(10) 0.000 P2 0.0100(10) 0.0000(10) 0.0070(10) 0.000 0.0010(10) 0.000 P3 0.0110(10) 0.0000(10) 0.0070(10) 0.000 0.0010(10) 0.000 O11 0.0120(10) 0.0030(10) 0.0110(10) -0.0020(10) 0.0020(10) -0.0010(10) O12 0.010(2) 0.0030(10) 0.012(2) 0.000 -0.0020(10) 0.000 O21 0.016(2) 0.011(2) 0.0060(10) 0.000 0.0030(10) 0.000 O22 0.011(2) 0.0070(10) 0.0060(10) 0.000 0.0020(10) 0.000 O23 0.015(2) 0.0040(10) 0.0120(10) -0.0040(10) 0.0010(10) -0.0010(10) O31 0.013(2) 0.0010(10) 0.0100(10) 0.0020(10) 0.0020(10) 0.0020(10) O32 0.010(2) 0.0020(10) 0.013(2) 0.000 -0.0020(10) 0.000 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 Ni 0.285 1.113 International_Tables_Vol_IV_Table_2.2B P 0.09 0.095 International_Tables_Vol_IV_Table_2.2B O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 -2 4 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 O31 Ni1 O12 . . 1_455 82.50(10) no O11 Ni1 O31 . . . 166.90(10) no O12 Ni1 O23 1_455 . 2_456 92.80(10) no O12 Ni1 O32 1_455 . 1_655 85.80(10) no O23 Ni1 O32 2_456 . 1_655 166.90(10) no O31 Ni1 O31 . . 2_556 79.90(10) no O11 Ni1 O31 . . 2_556 110.10(10) no O31 Ni1 O32 2_556 . 1_655 91.30(10) no O11 Ni1 O12 . . 1_455 87.20(10) no O31 Ni1 O23 . . 2_456 107.80(10) no O11 Ni1 O23 . . 2_456 80.60(10) no O31 Ni1 O32 . . 1_655 85.00(10) no O11 Ni1 O32 . . 1_655 86.30(10) no O12 Ni1 O31 1_455 . 2_556 162.30(10) no O23 Ni1 O31 2_456 . 2_556 93.80(10) no O11 Li1 O23 2_555 . 1_654 81.80(10) no O11 Li1 O11 . . 2_555 180.00(10) no O23 Li1 O23 1_654 . 2_456 180.00(10) no O11 Li1 O23 . . 2_456 81.80(10) no O11 Li1 O23 . . 1_654 98.20(10) no O11 Li1 O23 2_555 . 2_456 98.20(10) no O11 P1 O11 . . 4_555 113.7(2) no O11 P1 O22 1_456 1_456 . 106.70(10) no O11 P1 O22 4_456 1_456 . 106.70(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 . 99.9(2) no O22 P2 O23 . . . 108.70(10) no O22 P2 O23 . . 4_555 108.70(10) no O23 P2 O23 . . 4_555 116.4(2) no O21 P2 O22 . . . 98.0(2) no O21 P2 O23 . . . 111.70(10) no O21 P2 O23 . . 4_555 111.70(10) no O21 P3 O31 . . . 104.30(10) no O31 P3 O32 . . . 112.9(2) no O31 P3 O31 . . 4_555 114.2(2) no O21 P3 O32 . . . 107.3(2) no O21 P3 O31 . . 4_555 104.30(10) no O32 P3 O31 . . 4_555 112.90(10) no P2 O21 P3 . . . 142.5(3) no P2 O22 P1 . . 1_456 126.4(3) 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 Ni1 O12 . 1_455 2.059(3) yes Ni1 O23 . 2_456 2.040(3) yes Ni1 O31 . 2_556 2.044(3) yes Ni1 O31 . 1_555 2.132(3) yes Ni1 O11 . 1_555 2.095(3) yes Ni1 O32 . 1_655 2.072(3) yes Li1 O11 . . 1.982(3) yes Li1 O23 . 1_654 2.100(3) yes Li1 O11 . 2_555 1.982(3) yes Li1 O23 . 2_456 2.100(3) yes P1 O11 . . 1.513(3) yes P1 O11 . 4_555 1.513(3) yes P1 O22 1_456 . 1.624(4) yes P1 O12 . . 1.525(4) yes P2 O21 . . 1.560(4) yes P2 O22 . . 1.592(4) yes P2 O23 . . 1.489(3) yes P2 O23 . 4_555 1.489(3) yes P3 O21 . . 1.594(4) yes P3 O32 . . 1.521(4) yes P3 O31 . . 1.521(3) yes P3 O31 . 4_555 1.521(3) yes