#------------------------------------------------------------------------------ #$Date: 2023-11-14 09:35:00 +0200 (Tue, 14 Nov 2023) $ #$Revision: 287580 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247708.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_7247708 loop_ _publ_author_name 'Mangstl, Martin' 'Wied, Jan Konrad' 'Weber, Johannes' 'Pritzel, Christian' 'Trettin, Reinhard' 'Schmedt auf der G\"unne, J\"orn' _publ_section_title ; Synthesis and characterization of methylammonium phosphates as crystalline approximants for anhydrous, low melting phosphate glasses ; _journal_issue 4 _journal_name_full 'RSC Advances' _journal_page_first 1822 _journal_page_last 1830 _journal_paper_doi 10.1039/C8RA07736C _journal_volume 9 _journal_year 2019 _chemical_formula_moiety 'O6 P2, 2(C H6 N)' _chemical_formula_sum 'C2 H12 N2 O6 P2' _chemical_formula_weight 222.07 _chemical_name_common 'methylammonium catena-polyphosphate' _chemical_name_systematic 'methylammonium catena-polyphosphate' _chemical_properties_physical 'air-sensitive, moisture-sensitive, hygroscopic' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'TOPAS ACADEMIC 4.1 + PLATON' _cell_angle_alpha 91.0660(51) _cell_angle_beta 87.8402(62) _cell_angle_gamma 106.5381(39) _cell_formula_units_Z 2 _cell_length_a 13.21653(98) _cell_length_b 7.88834(64) _cell_length_c 4.65345(23) _cell_measurement_temperature 294 _cell_measurement_theta_max 64.99 _cell_measurement_theta_min 5.00 _cell_volume 464.74(6) _computing_molecular_graphics 'Diamond 3.0' _computing_publication_material 'TOPAS ACADEMIC 4.1' _computing_structure_refinement 'TOPAS ACADEMIC 4.1' _computing_structure_solution 'FOX 1.9.8-1295' _diffrn_ambient_pressure 1000 _diffrn_ambient_temperature 294(2) _diffrn_measurement_device_type 'STOE Stadi P' _diffrn_radiation_monochromator Ge-111 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.540596 _diffrn_reflns_number 341 _diffrn_reflns_theta_max 64.99 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'STOE sealed Cu tube' _exptl_absorpt_coefficient_mu 4.354 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.5870 _exptl_crystal_description microcrystalline _exptl_crystal_F_000 232.0 _exptl_crystal_recrystallization_method 'from NMF/CH3CN ' _pd_calc_method 'Rietveld Refinement' _pd_char_colour grey _pd_char_particle_morphology powder _pd_meas_number_of_points 6000 _pd_proc_ls_prof_R_factor 0.05421 _pd_proc_ls_prof_wR_factor 0.07020 _pd_proc_number_of_points 6000 _refine_ls_goodness_of_fit_all 1.336 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 12 _refine_ls_number_parameters 60 _refine_ls_number_restraints 8 _refine_ls_R_Fsqd_factor 0.01169 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 12.663 _reflns_d_resolution_low 1.430 _reflns_limit_h_max 9 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -5 _reflns_limit_l_max 3 _reflns_limit_l_min -3 _reflns_number_total 341 _cod_data_source_file CH3NH6PO3.cif _cod_data_source_block 1 _cod_original_cell_volume 464.736(57) _cod_database_code 7247708 _pd_proc_ls_prof_r_expected 0.05254 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv _atom_site_U_iso_or_equiv P1 P 2 0.73114(44) 0.82765(90) 0.7372(14) 1 3.45(28) 0.044(4) P2 P 2 0.75705(46) 0.62077(80) 0.2210(19) 1 3.45(28) 0.044(4) O1 O 2 0.61234(66) 0.7650(22) 0.7442(41) 1 2.43(30) 0.031(4) O2 O 2 0.7705(13) 1.02588(27) 0.7768(43) 1 2.43(30) 0.031(4) O3 O 2 0.78351(86) 0.6982(13) 0.8924(27) 1 2.43(30) 0.031(7) O4 O 2 0.64625(71) 0.5097(21) 0.2371(44) 1 2.43(30) 0.031(7) O5 O 2 0.7606(13) 0.7975(12) 0.3989(16) 1 2.43(30) 0.031(7) O6 O 2 0.85365(65) 0.5686(15) 0.2639(39) 1 2.43(30) 0.031(7) N1 N 2 0.536151 0.3517126 0.7465294 1 5.06(53) 0.064(10) N2 N 2 0.02758268 0.7622273 0.746394 1 5.06(53) 0.064(10) C1 C 2 0.5910426 0.21443 0.7379048 1 3.76(59) 0.048(11) C2 C 2 0.1428746 0.7798399 0.716367 1 3.76(59) 0.048(11) H1 H 2 0.5441781 0.4057897 0.9172178 1 7.59(80) 0.096(11) H2 H 2 0.467745 0.3025469 0.7185643 1 7.59(80) 0.096(10) H3 H 2 0.5823841 0.1560996 0.5537914 1 5.64(89) 0.071(10) H4 H 2 0.6648288 0.2674626 0.7680693 1 5.64(89) 0.071(10) H5 H 2 0.5619002 0.1297292 0.8861995 1 5.64(89) 0.071(11) H6 H 2 0.5631684 0.4302373 0.6090477 1 7.59(80) 0.096(11) H7 H 2 0.01786618 0.8691812 0.7616344 1 7.59(80) 0.096(11) H8 H 2 0.0007931897 0.7001573 0.9031156 1 7.59(80) 0.096(10) H9 H 2 0.1533553 0.664474 0.699928 1 5.64(89) 0.071(4) H10 H 2 0.1717711 0.8467919 0.547319 1 5.64(89) 0.071(4) H11 H 2 0.1776961 0.8395889 0.8825295 1 5.64(89) 0.071(4) H12 H 2 -0.004699715 0.706835 0.5923476 1 7.59(80) 0.096(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 P1 O3 113.6(8) . . . yes O1 P1 O5 102.1(10) . . . yes O1 P1 O2_d 111.2(10) . . . yes O3 P1 O5 101.5(8) . . . yes O3 P1 O2_d 121.7(9) . . . yes O5 P1 O2_d 103.6(9) . . . yes O4 P2 O5 106.4(9) . . . yes O4 P2 O6 128.6(8) . . . yes O4 P2 O3_b 108.2(10) . . . yes O5 P2 O6 110.1(9) . . . yes O5 P2 O3_b 101.1(6) . . . yes O6 P2 O3_b 99.0(9) . . . yes P1 O3 P2_c 127.0(9) . . . yes P1 O5 P2 131.0(7) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 O1 1.505(12) . . yes P1 O3 1.584(13) . . yes P1 O5 1.637(11) . . yes P1 O2_d 1.51(2) . . yes P2 O4 1.476(14) . . yes P2 O5 1.598(11) . . yes P2 O6 1.470(12) . . yes P2 O3_b 1.647(16) . . yes N1 C1 1.4643(1) . . yes N2 C2 1.4916(1) . . yes