#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008540.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_2008540 loop_ _publ_author_name 'Chippindale, Ann M.' 'Cowley, Andrew R.' 'Chen, Jiesheng' 'Gao, Qiuming' 'Xu, Ruren' _publ_section_title ; A new modification of NaCoPO~4~ with the zeolite ABW structure ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 845 _journal_page_last 847 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Na1 Co1 P1 O4' _chemical_formula_moiety 'Co1 Na1 O4 P1' _chemical_formula_sum 'Co Na O4 P' _chemical_formula_weight 176.89 _chemical_name_systematic ; sodium cobalt(II) phosphate ; _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 90.210(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.2210(10) _cell_length_b 9.9830(10) _cell_length_c 7.3880(10) _cell_measurement_reflns_used 3378 _cell_measurement_temperature 150 _cell_measurement_theta_max 26.5 _cell_measurement_theta_min 3.43 _cell_volume 385.07(10) _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1996)' _computing_data_collection 'XPRESS (MacScience, 1989) in DIP2000 software' _computing_data_reduction DENZO _computing_molecular_graphics 'ATOMS for Windows (Dowty, 1997)' _computing_publication_material CRYSTALS _computing_structure_refinement 'CRYSTALS (Watkin et al., 1996)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measurement_device 'Enraf-Nonius DIP2000' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 793 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_min 3.43 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.83 _exptl_absorpt_correction_T_max 0.484 _exptl_absorpt_correction_T_min 0.326 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Otwinowski & Minor, 1996)' _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 3.05 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 341.75 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.44 _refine_diff_density_min -0.29 _refine_ls_extinction_coef 59(4) _refine_ls_extinction_method '(Larson, 1967)' _refine_ls_goodness_of_fit_obs 1.0847 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 683 _refine_ls_R_factor_obs .0182 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial (Carruthers & Watkin, 1979) with three parameters (2.31, -0.837, 1.90) ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .0200 _reflns_number_observed 683 _reflns_number_total 752 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file br1238.cif _[local]_cod_data_source_block br1238 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'Co1 Na1 O4 P1' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 385.07 _cod_database_code 2008540 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 _atom_site_occupancy Na1 .21602(11) .38243(7) .01491(7) .0077 Uani 1.0000 Co1 .20259(4) .330358(18) .50677(2) .0034 Uani 1.0000 P1 .69868(7) .40172(3) .27901(4) .0025 Uani 1.0000 O1 .4126(2) .37059(12) .29603(13) .0082 Uani 1.0000 O2 .7506(2) .55224(11) .28597(13) .0079 Uani 1.0000 O3 .7830(2) .35660(10) .08752(14) .0062 Uani 1.0000 O4 .8450(2) .32740(10) .42783(14) .0069 Uani 1.0000 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 Na1 .0095(4) .0090(3) .0046(3) .0010(2) .0007(2) .00080(19) Co1 .0051(2) .00298(16) .00226(15) -.00026(6) .00001(9) .00019(6) P1 .0040(2) .0021(2) .0013(2) -.000620(10) .00014(13) -.00030(10) O1 .0068(6) .0134(5) .0046(5) -.0012(4) .0004(3) .0013(4) O2 .0163(6) .0035(5) .0037(5) -.0019(4) -.0006(4) -.0006(3) O3 .0100(6) .0053(5) .0035(4) -.0018(4) .0022(4) -.0022(3) O4 .0074(7) .0074(5) .0060(5) -.0003(3) -.0019(4) .0019(3) 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 Na1 O1 . . 2.3163(11) yes Na1 O2 . 2_665 2.3237(11) yes Na1 O3 . 1_455 2.3396(13) yes Na1 O3 . 2_665 2.7133(13) yes Na1 O4 . 4_454 2.2927(11) yes Co1 O1 . . 1.9494(11) yes Co1 O2 . 2_666 1.9430(10) yes Co1 O3 . 4_455 2.0031(10) yes Co1 O4 . 1_455 1.9544(11) yes P1 O1 . . 1.5313(12) yes P1 O2 . . 1.5278(11) yes P1 O3 . . 1.5502(10) yes P1 O4 . . 1.5287(11) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Na ' 0.0300 0.0250 International_Tables_Vol_IV_Table_2.2B 'Co ' 0.2990 0.9730 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 International_Tables_Vol_IV_Table_2.2B 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 Na1 O2 . 2_665 146.88(5) yes O1 Na1 O3 . 1_455 102.36(4) yes O2 Na1 O3 2_665 1_455 109.04(5) yes O1 Na1 O3 . 2_665 107.33(4) yes O2 Na1 O3 2_665 2_665 57.55(4) yes O3 Na1 O3 1_455 2_665 99.94(4) yes O1 Na1 O4 . 4_454 94.32(4) yes O2 Na1 O4 2_665 4_454 87.98(4) yes O3 Na1 O4 1_455 4_454 104.39(4) yes O3 Na1 O4 2_665 4_454 142.95(4) yes O1 Co1 O2 . 2_666 115.83(5) yes O1 Co1 O3 . 4_455 108.17(5) yes O2 Co1 O3 2_666 4_455 107.55(4) yes O1 Co1 O4 . 1_455 107.72(4) yes O2 Co1 O4 2_666 1_455 111.21(5) yes O3 Co1 O4 4_455 1_455 105.88(4) yes O1 P1 O2 . . 111.70(7) yes O1 P1 O3 . . 107.24(6) yes O2 P1 O3 . . 105.41(6) yes O1 P1 O4 . . 109.10(6) yes O2 P1 O4 . . 111.43(6) yes O3 P1 O4 . . 111.86(6) yes Na1 O1 Co1 . . 118.56(5) no Na1 O1 P1 . . 110.19(6) no Co1 O1 P1 . . 131.23(6) yes Na1 O2 Co1 2_665 2_666 125.10(5) no Na1 O2 P1 2_665 . 104.94(5) no Co1 O2 P1 2_666 . 129.91(6) yes Na1 O3 Na1 1_655 2_665 80.06(4) no Na1 O3 Co1 1_655 4_554 103.67(5) no Na1 O3 Co1 2_665 4_554 144.30(5) no Na1 O3 P1 1_655 . 117.07(6) no Na1 O3 P1 2_665 . 88.63(5) no Co1 O3 P1 4_554 . 118.86(6) yes Na1 O4 Co1 4_555 1_655 102.21(5) no Na1 O4 P1 4_555 . 119.93(6) no Co1 O4 P1 1_655 . 132.95(7) yes _journal_paper_doi 10.1107/S010827019900414X