#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200280.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_2200280 loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; [H~3~N(CH~2~)~3~NH~3~]~0.5~[ZnPO~4~], an organically templated zincophosphate analogue of the aluminosilicate zeolite edingtonite ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m248 _journal_page_last m250 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety '0.5C3 H12 N2, Zn P O4' _chemical_formula_sum 'C1.875 H7.5 N1.25 O5 P1.25 Zn1.25' _chemical_formula_weight 198.42 _chemical_name_systematic ; propane-1,3-diammonium bis(zinc phosphate) ; _space_group_IT_number 114 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 10 _cell_length_a 9.9015(12) _cell_length_b 9.9015(12) _cell_length_c 13.4199(16) _cell_measurement_reflns_used 3235 _cell_measurement_temperature 298 _cell_measurement_theta_max 27.55 _cell_measurement_theta_min 1.58 _cell_volume 1315.7(3) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction SMART _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997), ATOMS (Shape Software, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .997 _diffrn_measured_fraction_theta_max .997 _diffrn_measurement_device_type 'Bruker SMART1000 CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0976 _diffrn_reflns_av_sigmaI/netI .0576 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10634 _diffrn_reflns_theta_full 30.04 _diffrn_reflns_theta_max 30.04 _diffrn_reflns_theta_min 2.56 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 4.86 _exptl_absorpt_correction_T_max .928 _exptl_absorpt_correction_T_min .840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 1999)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 770 _exptl_crystal_size_max .45 _exptl_crystal_size_mid .04 _exptl_crystal_size_min .04 _refine_diff_density_max 2.660 _refine_diff_density_min -2.549 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .00(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1923 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all .100 _refine_ls_R_factor_gt .085 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1153P)^2^+13.2499P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .222 _reflns_number_gt 1620 _reflns_number_total 1923 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6049.cif _[local]_cod_data_source_block I _cod_database_code 2200280 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+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 Zn1 .0000 .0000 .0000 .0388(7) Uani d S 1 . . Zn Zn2 .14685(11) -.10025(12) .30322(10) .0237(3) Uani d . 1 . . Zn P1 .0000 .0000 .5000 .0225(10) Uani d S 1 . . P P2 .1161(2) .1729(3) .1840(2) .0220(5) Uani d . 1 . . P O1 .1232(10) .1110(11) .0782(7) .048(3) Uani d . 1 . . O O2 .1867(9) .0844(8) .2593(6) .0325(19) Uani d . 1 . . O O3 -.0323(9) .1932(11) .2101(8) .047(2) Uani d . 1 . . O O4 .1815(8) .3100(9) .1840(9) .043(2) Uani d . 1 . . O O5 .0723(13) -.1044(10) .4383(7) .054(3) Uani d . 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 Zn1 .0377(10) .0377(10) .0410(17) .000 .000 .000 Zn2 .0184(5) .0231(6) .0296(6) .0046(4) .0003(5) -.0038(5) P1 .0242(15) .0242(15) .019(2) .000 .000 .000 P2 .0179(11) .0250(12) .0230(13) -.0080(9) .0007(10) .0045(10) O1 .044(5) .072(7) .028(4) -.032(5) -.004(4) -.013(4) O2 .044(5) .015(3) .038(4) -.011(3) -.014(4) .013(3) O3 .023(4) .057(6) .061(7) .002(4) .000(4) .019(5) O4 .025(4) .028(4) .076(7) -.015(3) -.006(5) .009(5) O5 .096(9) .041(6) .024(4) .030(6) .006(5) .003(4) 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 Zn1 O1 . 1.948(8) yes Zn1 O1 3 1.948(8) yes Zn1 O1 4 1.948(8) yes Zn1 O1 2 1.948(8) yes Zn2 O3 3 1.923(10) yes Zn2 O4 5_545 1.926(7) yes Zn2 O5 . 1.957(10) yes Zn2 O2 . 1.961(7) yes P1 O5 2_556 1.505(10) yes P1 O5 4_556 1.505(10) yes P1 O5 3 1.505(10) yes P1 O5 . 1.505(10) yes P2 O4 . 1.504(8) yes P2 O2 . 1.509(8) yes P2 O3 . 1.523(9) yes P2 O1 . 1.549(9) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn .2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 '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 O1 Zn1 O1 . 3 114.8(6) ? O1 Zn1 O1 . 4 106.9(3) ? O1 Zn1 O1 3 4 106.9(3) ? O1 Zn1 O1 . 2 106.9(3) ? O1 Zn1 O1 3 2 106.9(3) ? O1 Zn1 O1 4 2 114.8(6) ? O3 Zn2 O4 3 5_545 111.0(4) ? O3 Zn2 O5 3 . 111.7(5) ? O4 Zn2 O5 5_545 . 104.0(5) ? O3 Zn2 O2 3 . 111.7(4) ? O4 Zn2 O2 5_545 . 106.2(4) ? O5 Zn2 O2 . . 111.9(4) ? O5 P1 O5 2_556 4_556 113.2(7) ? O5 P1 O5 2_556 3 107.6(4) ? O5 P1 O5 4_556 3 107.6(4) ? O5 P1 O5 2_556 . 107.6(4) ? O5 P1 O5 4_556 . 107.6(4) ? O5 P1 O5 3 . 113.2(7) ? O4 P2 O2 . . 109.0(5) ? O4 P2 O3 . . 107.2(6) ? O2 P2 O3 . . 111.7(5) ? O4 P2 O1 . . 109.7(6) ? O2 P2 O1 . . 111.3(6) ? O3 P2 O1 . . 107.8(6) ? P2 O1 Zn1 . . 133.5(6) yes P2 O2 Zn2 . . 130.5(5) yes P2 O3 Zn2 . 3 130.9(6) yes P2 O4 Zn2 . 5 142.8(6) yes P1 O5 Zn2 . . 132.4(6) yes _cod_database_fobs_code 2200280 _journal_paper_doi 10.1107/S1600536801008327