data_dittmarite _audit_creation_date Jan 22 16:37:00 2000 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; Jan 22 16:37:00 2000 Initial CIF as created by GSAS2CIF ; _publ_contact_author ; Helmer Fjellvåg Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; _publ_contact_author_email helmer.fjellvag@kjemi.uio.no _publ_contact_author_fax '+47-22855565' _publ_contact_author_phone '+47-22855564' _publ_contact_letter ? _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Synthesis and ab-initio structure determination of organically templated magnesium phosphates from powder diffraction data ; loop_ _publ_author_name _publ_author_address 'Kongshaug, Kjell Ove ' ; Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; 'Fjellvåg, Helmer' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; 'Lillerud, Karl Petter' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _computing_structure_refinement GSAS _refine_ls_number_parameters 58 _refine_ls_goodness_of_fit_all 1.85 _refine_ls_number_restraints 6 _pd_proc_ls_prof_R_factor 0.0283 _pd_proc_ls_prof_wR_factor 0.0403 _pd_proc_ls_prof_F2_factor 0.0417 _pd_phase_name dittmarite _cell_length_a 5.611196(33) _cell_length_b 8.76358(7) _cell_length_c 4.789627(28) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 235.526(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 2.19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P m n 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,+z +x+1/2,-y,+z+1/2 -x+1/2,-y,+z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity P 0.0 0.80987(19) 0.8833(11) 1.0 Uiso 0.0215(5) 2 MG 0.0 0.02104(24) 0.4482(10) 1.0 Uiso 0.0253(7) 2 O1 0.0 0.6354(4) 0.8211(12) 1.0 Uiso 0.0208(6) 2 O2 0.0 0.8332(4) 0.2023(10) 1.0 Uiso 0.0208(6) 2 O3 0.2184(4) 0.88578(27) 0.7421(10) 1.0 Uiso 0.0208(6) 4 OW 0.0 0.2034(5) 0.7477(12) 1.0 Uiso 0.0254(12) 2 N 0.0 0.4747(7) 0.3258(13) 1.0 Uiso 0.0297(16) 2 H1 0.0 0.501(5) 0.543(4) 1.0 Uiso 0.03 2 H2 0.0 0.531(4) 0.137(5) 1.0 Uiso 0.03 2 H3 0.367(4) 0.6005(25) 0.781(6) 1.0 Uiso 0.03 4 H4 0.353(4) 0.8424(33) 0.344(6) 1.0 Uiso 0.03 4 loop_ _atom_type_symbol _atom_type_number_in_cell P 2.0 MG 2.0 O 10.0 N 2.0 H 12.0 _chemical_formula_structural 'NH4MgPO4 H2O' _chemical_formula_sum 'H12 Mg2 N2 O10 P2' _chemical_formula_weight 155.338 _diffrn_ambient_temperature 298 _diffrn_ambient_environment air _diffrn_ambient_pressure '1 atm' _diffrn_radiation_source 'Cu' _diffrn_radiation_detector 'Braun linear PSD' _pd_meas_info_author_name ? _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.83 _diffrn_radiation_wavelength 1.540598 _diffrn_radiation_type 'Cu K\a~1~' _pd_proc_info_datetime 'Jan 22 16:37:01 2000' _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 8.0000 _pd_meas_2theta_range_max 89.7569 _pd_meas_2theta_range_inc 0.015552 _pd_proc_2theta_range_min 8.0000 _pd_proc_2theta_range_max 89.7569 _pd_proc_2theta_range_inc 0.015552 _reflns_number_observed 132 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 8 _reflns_limit_l_min 0 _reflns_limit_l_max 4 _reflns_d_resolution_high 1.093 _reflns_d_resolution_low 8.764 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P O1 1.558(4) P O2 1.542(3) P O3 1.550(3) P O3 1.550(3) Mg O2 2.024(4) Mg O3 2.211(3) Mg O3 2.211(3) Mg O3 2.034(2) Mg O3 2.034(2) Mg OW 2.147(5) P MG 2.7868(26) P MG 3.2782(25) P MG 3.1881(12) P MG 3.1881(12) MG P 3.2782(25) MG P 2.7868(26) MG P 3.1881(12) MG P 3.1881(12) MG O2 2.024(4) MG O3 2.2109(25) MG O3 2.2109(25) MG O3 2.0342(24) MG O3 2.0342(24) MG OW 2.147(5) MG H4 2.573(15) MG H4 2.573(15) MG H4 2.390(30) MG H4 2.390(30) loop _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 P O2 108.62(18) O1 P O3 109.75(13) O1 P O3 109.75(13) O2 P O3 112.06(14) O2 P O3 112.06(14) O3 P O3 104.52(19) O2 Mg O3 86.24(14) O3 Mg O3 101.92(17) O2 Mg O3 92.52(11) O3 Mg OW 91.46(13) O2 Mg OW 173.67(21) O3 Mg O3 67.34(15) O3 Mg O3 162.71(15) O3 Mg OW 88.49(13) O3 Mg O3 95.37(6) O3 Mg O3 162.71(15) P MG O2 83.98(13) P MG O3 33.70(7) P MG O3 33.70(7) P MG O3 129.01(8) P MG O3 129.01(8) P MG OW 89.69(13) P O2 MG 133.19(24) P O3 MG 93.98(13) P O3 MG 125.08(15) MG O3 MG 121.62(12) # -eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# data_UiO-24-EN _audit_creation_date Jan 22 17:07:17 2000 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; Jan 22 17:07:17 2000 Initial CIF as created by GSAS2CIF ; _publ_contact_author ; Helmer Fjellvåg Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; _publ_contact_author_email helmer.fjellvag@kjemi.uio.no _publ_contact_author_fax '+47-22855565' _publ_contact_author_phone '+47-22855564' _publ_contact_letter ? _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Synthesis and ab-initio structure determination of organically templated magnesium phosphates from powder diffraction data ; loop_ _publ_author_name _publ_author_address 'Kjell Ove Kongshaug' ; Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; 'Fjellvåg, Helmer' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; 'Lillerud, Karl Petter' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _computing_structure_refinement GSAS _refine_ls_number_parameters 90 _refine_ls_goodness_of_fit_all 2.26 _refine_ls_number_restraints 15 _pd_proc_ls_prof_R_factor 0.0410 _pd_proc_ls_prof_wR_factor 0.0540 _pd_proc_ls_prof_F2_factor 0.0354 _cell_length_a 5.66319(5) _cell_length_b 19.29645(19) _cell_length_c 4.79259(4) _cell_angle_alpha 90.0 _cell_angle_beta 92.4407(7) _cell_angle_gamma 90.0 _cell_volume 523.257(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.138 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x+1/2,+y+1/2,-z+1/2 -x,-y,-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_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity P 0.06157(34) 0.16371(10) 0.3135(4) 1.0 Uiso 0.0219(6) 4 MG 0.0651(4) 0.26026(11) -0.1267(4) 1.0 Uiso 0.0244(7) 4 O1 0.0725(6) 0.08497(17) 0.2560(9) 1.0 Uiso 0.0175(7) 4 O3 -0.1608(6) 0.19539(16) 0.1735(7) 1.0 Uiso 0.0175(7) 4 O2 0.0664(6) 0.17508(18) 0.6298(7) 1.0 Uiso 0.0175(7) 4 O4 0.2711(6) 0.19911(17) 0.1827(7) 1.0 Uiso 0.0175(7) 4 OW 0.0625(7) 0.34092(23) 0.1783(7) 1.0 Uiso 0.0210(13) 4 N -0.2704(9) 0.47629(27) 0.2866(10) 1.0 Uiso 0.0219(14) 4 C -0.0256(12) 0.49827(30) 0.3406(12) 1.0 Uiso 0.0219(14) 4 H1 0.381(6) 0.4806(15) 0.739(8) 1.0 Uiso 0.03 4 H2 0.351(6) 0.5540(17) 0.560(6) 1.0 Uiso 0.03 4 H3 0.280(7) 0.5474(18) 0.905(5) 1.0 Uiso 0.03 4 H4 1.036(9) 0.4505(12) 0.758(10) 1.0 Uiso 0.03 4 H5 0.895(5) 0.5301(17) 0.765(8) 1.0 Uiso 0.03 4 H6 0.408(5) 0.1633(23) 0.787(8) 1.0 Uiso 0.03 4 H7 0.679(6) 0.1698(22) 0.840(7) 1.0 Uiso 0.03 4 loop_ _atom_type_symbol _atom_type_number_in_cell P 4.0 MG 4.0 O 20.0 N 4.0 C 4.0 H 28.0 _chemical_formula_structural '0.5NH3(CH2)2NH3 MgPO4H2O' _chemical_formula_sum 'C4 H28 Mg4 N4 O20 P4' _chemical_formula_weight 168.356 _diffrn_ambient_temperature 298 _diffrn_ambient_environment 'air' _diffrn_ambient_pressure '1 atm' _diffrn_radiation_source Cu _diffrn_radiation_detector 'Braun linear PSD' _pd_meas_info_author_name ? _pd_meas_info_author_email ? _pd_meas_info_author_address ? _pd_meas_info_author_telephone ? _pd_meas_datetime_initiated ? _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.83 _diffrn_radiation_wavelength 1.540598 _diffrn_radiation_type 'Cu K\a~1~' _pd_proc_info_datetime 'Jan 22 17:07:17 2000' _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 8.0000 _pd_meas_2theta_range_max 89.7569 _pd_meas_2theta_range_inc 0.015552 _pd_proc_2theta_range_min 8.0000 _pd_proc_2theta_range_max 89.7569 _pd_proc_2theta_range_inc 0.016 _reflns_number_observed 440 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -4 _reflns_limit_l_max 4 _reflns_d_resolution_high 1.091 _reflns_d_resolution_low 9.648 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P MG 2.8154(27) P MG 3.2655(28) P MG 3.1952(30) P MG 3.2087(31) P O1 1.5460(33) P O3 1.5294(31) P O2 1.530(4) P O4 1.5267(34) MG P 3.2655(28) MG P 2.8154(27) MG P 3.2087(31) MG P 3.1952(30) MG O3 2.330(4) MG O3 2.046(4) MG O2 2.0160(35) MG O4 2.1921(30) MG O4 2.0226(34) MG OW 2.136(5) O1 P 1.5460(33) O3 P 1.5294(31) O3 MG 2.330(4) O3 MG 2.046(4) O2 P 1.530(4) O2 MG 2.0160(35) O4 P 1.5267(34) O4 MG 2.1921(30) O4 MG 2.0226(34) OW MG 2.136(5) N C 1.462(7) C N 1.462(7) C C 1.544(12) loop _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle MG P O1 121.00(18) MG P O3 55.84(13) MG P O2 130.30(18) MG P O4 50.64(12) O1 P O3 110.68(24) O1 P O2 108.57(21) O1 P O4 109.19(21) O3 P O2 110.92(22) O3 P O4 106.31(19) O2 P O4 111.15(22) P MG O3 32.89(8) P MG O3 131.10(15) P MG O2 83.96(14) P MG O4 32.58(10) P MG O4 124.26(15) P MG OW 88.21(13) O3 MG O3 163.98(20) O3 MG O2 86.29(16) O3 MG O4 65.40(14) O3 MG O4 91.37(15) O3 MG OW 87.07(15) O3 MG O2 92.77(16) O3 MG O4 98.59(15) O3 MG O4 104.64(17) O3 MG OW 92.46(18) O2 MG O4 86.44(15) O2 MG O4 94.47(15) O2 MG OW 172.17(19) O4 MG O4 156.67(21) O4 MG OW 87.02(15) O4 MG OW 89.83(18) P O3 MG 91.27(16) P O3 MG 126.07(23) MG O3 MG 120.78(15) P O2 MG 133.62(24) P O4 MG 96.78(17) P O4 MG 128.85(23) MG O4 MG 120.06(16) N C C 108.9(6) # -eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# data_UiO-24-DAB _audit_creation_date Jan 22 17:07:17 2000 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; Jan 22 17:07:17 2000 Initial CIF as created by GSAS2CIF ; _publ_contact_author ; Helmer Fjellvåg Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; _publ_contact_author_email helmer.fjellvag@kjemi.uio.no _publ_contact_author_fax '+47-22855565' _publ_contact_author_phone '+47-22855564' _publ_contact_letter ? _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Synthesis and ab-initio structure determination of organically templated magnesium phosphates from powder diffraction data ; loop_ _publ_author_name _publ_author_address 'Kongshaug, Kjell Ove ' ; Department of Chemistry University of Oslo P.O Box 1033 Blindern N-0315 Oslo, Norway ; 'Fjellvåg, Helmer' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; 'Lillerud, Karl Petter' ; University of Oslo P.O. Box 1033 N-0315 Oslo, Norway ; _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _computing_structure_refinement GSAS _refine_ls_number_parameters 97 _refine_ls_goodness_of_fit_all 1.53 _refine_ls_number_restraints 14 _pd_proc_ls_prof_R_factor 0.0289 _pd_proc_ls_prof_wR_factor 0.0394 _pd_proc_ls_prof_F2_factor 0.0531 _cell_length_a 5.60237(5) _cell_length_b 27.89648(34) _cell_length_c 4.78115(4) _cell_angle_alpha 90.0 _cell_angle_beta 91.9698(8) _cell_angle_gamma 90.0 _cell_volume 746.792(13) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.783 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x+1/2,+y+1/2,-z+1/2 -x,-y,-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_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity P 0.4138(5) 0.18956(10) 0.0495(6) 1.0 Uiso 0.0180(9) 4 MG 0.4186(6) 0.25652(12) -0.3839(7) 1.0 Uiso 0.0203(11) 4 O1 0.4235(10) 0.13464(21) -0.0036(13) 1.0 Uiso 0.0170(10) 4 O2 0.4224(10) 0.19784(22) 0.3620(11) 1.0 Uiso 0.0170(10) 4 O3 0.1891(10) 0.21191(18) -0.0907(12) 1.0 Uiso 0.0170(10) 4 O4 0.6256(10) 0.21443(18) -0.0864(12) 1.0 Uiso 0.0170(10) 4 OW1 0.9142(10) 0.18707(23) 0.4273(12) 1.0 Uiso 0.0146(19) 4 OW2 -0.1187(10) 0.10140(21) 0.9594(12) 1.0 Uiso 0.0290(23) 4 N 0.2426(15) 0.09784(29) 0.4893(17) 1.0 Uiso 0.0259(17) 4 C1 0.2476(16) 0.0449(4) 0.4981(22) 1.0 Uiso 0.0259(17) 4 C2 0.5055(18) 0.02860(31) 0.4957(21) 1.0 Uiso 0.0259(17) 4 H1 0.274(10) 0.1104(13) 0.296(5) 1.0 Uiso 0.03 4 H2 0.315(11) 0.1126(13) 0.662(6) 1.0 Uiso 0.03 4 H3 0.114(8) 0.0350(23) 0.339(8) 1.0 Uiso 0.03 4 H4 0.148(9) 0.0429(24) 0.686(6) 1.0 Uiso 0.03 4 H5 0.636(8) 0.0377(23) 0.659(7) 1.0 Uiso 0.03 4 H6 0.585(9) 0.0390(22) 0.303(6) 1.0 Uiso 0.03 4 H7 0.773(7) 0.1967(22) 0.552(11) 1.0 Uiso 0.03 4 H8 0.872(12) 0.1507(7) 0.405(12) 1.0 Uiso 0.03 4 H9 0.061(11) 0.1100(26) 0.525(15) 1.0 Uiso 0.03 4 loop_ _atom_type_symbol _atom_type_number_in_cell P 4.0 MG 4.0 O 24.0 N 4.0 C 8.0 H 44.0 _chemical_formula_structural '0.5NH3(CH2)4NH3 MgPO4H2O H2O' _chemical_formula_sum 'C8 H44 Mg4 N4 O24 P4' _chemical_formula_weight 200.398 _diffrn_ambient_temperature 298 _diffrn_ambient_environment 'air' _diffrn_ambient_pressure '1 atm' _diffrn_radiation_source Cu _diffrn_radiation_detector 'Braun linear PSD' _pd_meas_info_author_name ? _pd_meas_info_author_email ? _pd_meas_info_author_address ? _pd_meas_info_author_telephone ? _pd_meas_datetime_initiated ? _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.83 _diffrn_radiation_wavelength 1.540598 _diffrn_radiation_type 'Cu K\a~1~' _pd_proc_info_datetime 'Feb 23 15:11:13 2000' _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 5.0000 _pd_meas_2theta_range_max 89.7584 _pd_meas_2theta_range_inc 0.015552 _pd_proc_2theta_range_min 5.0000 _pd_proc_2theta_range_max 89.7584 _pd_proc_2theta_range_inc 0.015552 _reflns_number_observed 626 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min -4 _reflns_limit_l_max 4 _reflns_d_resolution_high 1.093 _reflns_d_resolution_low 13.948 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P MG 2.791(4) P MG 3.181(5) P MG 3.209(5) P O1 1.554(6) P O2 1.511(6) P O3 1.538(6) P O4 1.538(5) MG P 2.791(4) MG P 3.209(5) MG P 3.181(5) MG O2 2.039(6) MG O3 2.300(5) MG O3 2.038(5) MG O4 2.152(6) MG O4 2.045(6) MG OW1 2.166(7) O1 P 1.554(6) O2 P 1.511(6) O2 MG 2.039(6) O3 P 1.538(6) O3 MG 2.300(5) O3 MG 2.038(5) O4 P 1.538(5) O4 MG 2.152(6) O4 MG 2.045(6) OW1 MG 2.166(7) N C1 1.479(12) C1 N 1.479(12) C1 C2 1.515(12) C2 C1 1.515(12) C2 C2 1.597(17) loop _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle MG P O1 122.49(28) MG P O2 129.13(31) MG P O3 55.50(22) MG P O4 49.97(23) O1 P O2 108.20(34) O1 P O3 111.16(35) O1 P O4 110.1(4) O2 P O3 111.5(4) O2 P O4 110.51(35) O3 P O4 105.35(33) P MG O2 84.58(21) P MG O3 33.43(15) P MG O3 132.52(23) P MG O4 33.17(15) P MG O4 126.08(23) P MG OW1 88.61(21) O2 MG O3 86.92(26) O2 MG O3 91.99(26) O2 MG O4 86.53(28) O2 MG O4 93.46(25) O2 MG OW1 173.19(32) O3 MG O3 165.96(31) O3 MG O4 66.54(23) O3 MG O4 92.67(24) O3 MG OW1 87.40(24) O3 MG O4 99.42(26) O3 MG O4 101.37(27) O3 MG OW1 92.61(29) O4 MG O4 159.20(33) O4 MG OW1 87.77(25) O4 MG OW1 90.55(27) P O2 MG 135.3(4) P O3 MG 91.06(28) P O3 MG 125.1(4) MG O3 MG 120.16(24) P O4 MG 96.86(30) P O4 MG 126.7(4) MG O4 MG 120.16(25) N C1 C2 108.4(8) C1 C2 C2 105.2(10) # -eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#