#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012793.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_2012793 loop_ _publ_author_name 'Bennazha, J.' 'Boukhari, Ali' 'Holt, Elizabeth M.' _publ_section_title ; Sodium silver tricobalt bis(diphosphate) and sodium silver copper(II) diphosphate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i87 _journal_page_last i89 _journal_paper_doi 10.1107/S0108270102008922 _journal_volume 58 _journal_year 2002 _chemical_formula_structural 'Ag0.88 Na1.12 Cu (P2 O7)' _chemical_formula_sum 'Ag0.88 Cu Na1.12 O7 P2' _chemical_formula_weight 358.12 _chemical_name_common 'Sodium silver copper(II) diphosphate' _chemical_name_systematic ; Sodium silver copper(II) diphosphate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 116.110(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.088(2) _cell_length_b 5.6410(10) _cell_length_c 8.1710(10) _cell_measurement_reflns_used 17 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 9.35 _cell_measurement_theta_min 4.35 _cell_volume 624.48(17) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.916 _diffrn_measured_fraction_theta_max 0.916 _diffrn_measurement_device_type 'Syntex P4 four-circle' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_sigmaI/netI 0.033 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1171 _diffrn_reflns_theta_full 29.98 _diffrn_reflns_theta_max 29.98 _diffrn_reflns_theta_min 3.01 _diffrn_standards_decay_% 0.000 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 6.754 _exptl_absorpt_correction_T_max 0.509 _exptl_absorpt_correction_T_min 0.449 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(XEMP; Siemens, 1991)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 3.811 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description chunk _exptl_crystal_F_000 675 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.07 _refine_diff_density_min -0.01 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 59 _refine_ls_number_reflns 892 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.203 _refine_ls_R_factor_all 0.060 _refine_ls_R_factor_gt 0.049 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.152 _refine_ls_wR_factor_ref 0.161 _reflns_number_gt 755 _reflns_number_total 892 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br1368.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'No' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 624.48(16) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2012793 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' '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_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 Cu1 0.0000 0.0000 0.0000 0.0303(3) Uani d S 1 . . Cu Ag1 0.76835(7) 0.14209(15) 0.70370(11) 0.0396(4) Uani d P 0.438(3) . . Ag Na1 0.76835(7) 0.14209(15) 0.70370(11) 0.0396(4) Uani d P 0.562(3) . . Na P1 0.89677(11) 0.3398(2) 0.15609(16) 0.0268(4) Uani d . 1 . . P O11 0.8986(4) 0.2075(8) -0.0035(5) 0.0393(11) Uani d . 1 . . O O12 0.8145(4) 0.5159(7) 0.0995(5) 0.0343(10) Uani d . 1 . . O O13 0.8952(4) 0.1683(7) 0.2993(5) 0.0344(10) Uani d . 1 . . O O14 1.0000 0.4827(9) 0.2500 0.0318(13) Uani d S 1 . . 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 Cu1 0.0349(6) 0.0289(5) 0.0130(4) -0.0027(4) -0.0025(4) -0.0076(3) Ag1 0.0449(6) 0.0363(5) 0.0192(4) -0.0047(3) -0.0028(4) -0.0021(3) Na1 0.0449(6) 0.0363(5) 0.0192(4) -0.0047(3) -0.0028(4) -0.0021(3) P1 0.0330(7) 0.0206(6) 0.0102(6) 0.0018(4) -0.0056(5) 0.0006(4) O11 0.041(2) 0.040(2) 0.0168(16) 0.0048(18) -0.0062(16) -0.0137(16) O12 0.035(2) 0.0271(18) 0.0223(18) 0.0064(15) -0.0041(16) 0.0010(13) O13 0.036(2) 0.032(2) 0.0201(17) 0.0008(15) -0.0008(16) 0.0144(14) O14 0.039(3) 0.025(2) 0.0093(18) 0.000 -0.0095(19) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 O11 Cu1 O11 1_455 5_655 180.0 no O11 Cu1 O13 1_455 6_455 86.48(18) no O11 Cu1 O13 5_655 6_455 93.52(18) no O11 Cu1 O13 1_455 2_655 93.52(18) no O11 Cu1 O13 5_655 2_655 86.48(18) no O13 Cu1 O13 6_455 2_655 180.0 no O12 Ag1 O12 6_566 4_645 88.36(14) no O12 Ag1 O11 6_566 1_556 89.54(16) no O12 Ag1 O11 4_645 1_556 159.70(18) no O12 Ag1 O13 6_566 6_556 112.94(18) no O12 Ag1 O13 4_645 6_556 95.64(14) no O11 Ag1 O13 1_556 6_556 66.72(14) no O12 Ag1 O12 6_566 7_656 144.41(16) no O12 Ag1 O12 4_645 7_656 111.93(16) no O11 Ag1 O12 1_556 7_656 80.69(16) no O13 Ag1 O12 6_556 7_656 94.50(15) no O12 P1 O11 . . 112.8(2) no O12 P1 O13 . . 111.6(3) no O11 P1 O13 . . 111.1(3) no O12 P1 O14 . . 108.1(2) no O11 P1 O14 . . 106.1(2) no O13 P1 O14 . . 106.8(2) no P1 O14 P1 . 2_755 120.1(3) 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 O11 1_455 1.916(5) yes Cu1 O11 5_655 1.916(5) no Cu1 O13 6_455 1.951(4) yes Cu1 O13 2_655 1.951(4) no Ag1 O12 6_566 2.336(4) yes Ag1 O12 4_645 2.341(4) yes Ag1 O11 1_556 2.363(4) yes Ag1 O13 6_556 2.453(5) yes Ag1 O12 7_656 2.591(5) yes P1 O12 . 1.494(4) yes P1 O11 . 1.513(4) yes P1 O13 . 1.527(4) yes P1 O14 . 1.616(3) yes O14 P1 2_755 1.616(3) no