#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002949.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002949 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 327 _journal_page_last 332 loop_ _publ_author_name ' Madeleine Helliwell ' _chemical_formula_moiety 'Na6[Co0.2Zn0.8PO4]6,6(H2 O)' _chemical_formula_sum 'Co0.2 H2 Na O5 P Zn0.8' _[local]_cod_chemical_formula_sum_orig 'Co0.20 Zn0.80 P O5 Na H2' _chemical_formula_weight 200.06 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 65 2 2 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' 'y, x, -z+2/3' '-x, -x+y, -z+1/3' 'x-y, -y, -z' '-y, -x, -z+1/6' 'x, x-y, -z+5/6' '-x+y, y, -z+1/2' _cell_length_a 10.464(4) _cell_length_b 10.464 _cell_length_c 15.056(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1427.6(6) _cell_formula_units_Z 12 _cell_measurement_reflns_used 14 _cell_measurement_theta_min 15.6 _cell_measurement_theta_max 26.1 _cell_measurement_temperature 294.2(2) _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 2.792 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1169 _exptl_absorpt_coefficient_mu 15.007 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details ; (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_min 0.592 _exptl_absorpt_correction_T_max 0.741 _diffrn_ambient_temperature 294(2) _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku AFC5R four circle' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 1733 _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_av_sigmaI/netI 0.0603 _diffrn_reflns_theta_min 5.70 _diffrn_reflns_theta_max 59.87 _diffrn_reflns_theta_full 59.87 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.01 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 0 2 -3 2 1 0 0 6 _reflns_number_total 713 _reflns_number_gt 637 _reflns_threshold_expression I>2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1252 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_number_reflns 713 _refine_ls_number_parameters 72 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+20.8883P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.624 _refine_diff_density_min -0.466 _refine_ls_extinction_method SHELXL97 _refine_ls_extinction_coef 0.0020(2) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Co' 'Co' -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ##; ##Zabukovic et al.; Rajic et al., 1995 ##; 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn1 -0.49273(11) -0.50727(11) 0.0833 0.0160(6) Uani d S 1 . . Zn Zn2 0.15823(11) -0.15823(11) 0.0833 0.0145(6) Uani d S 1 . . Zn P1 -0.1691(3) -0.4097(3) 0.05934(18) 0.0123(7) Uani d . 1 . . P Na1 -0.6343(11) -0.2974(11) 0.0765(9) 0.044(3) Uiso d P 0.50 . . Na O1 -0.0491(8) -0.2469(8) 0.0535(5) 0.023(2) Uani d . 1 . . O O2 -0.3112(8) -0.4286(10) 0.0181(5) 0.027(2) Uani d . 1 . . O O3 -0.6162(9) -0.4919(9) -0.0088(6) 0.028(2) Uiso d . 1 . . O O4 -0.1966(8) -0.4612(8) 0.1553(5) 0.0200(19) Uani d . 1 . . O Na2A -0.091(4) -0.018(5) -0.038(2) 0.137(12) Uiso d P 0.320(14) . . Na Na2B -0.212(7) -0.185(8) -0.049(4) 0.137(12) Uiso d P 0.180(14) . . Na O5A -0.414(4) -0.312(5) -0.157(3) 0.168(14) Uiso d P 0.66(5) . . O O5B -0.416(7) -0.173(10) -0.064(8) 0.168(14) Uiso d P 0.34(5) . . 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 Zn1 0.0161(8) 0.0161(8) 0.0169(11) 0.0090(9) -0.0024(7) -0.0024(7) Zn2 0.0140(8) 0.0140(8) 0.0136(10) 0.0057(9) -0.0014(7) -0.0014(7) P1 0.0077(13) 0.0163(15) 0.0114(12) 0.0048(12) 0.0004(11) -0.0024(11) O1 0.019(4) 0.019(4) 0.027(5) 0.006(4) 0.005(3) 0.006(4) O2 0.010(4) 0.039(5) 0.025(4) 0.007(4) 0.007(3) 0.011(4) O4 0.027(5) 0.022(4) 0.014(4) 0.014(4) 0.001(3) -0.003(3) _cod_database_code 2002949