#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001822.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_2001822 loop_ _publ_author_name 'Averbuch-Pouchot, M.-T.' _publ_section_title ; Isopropylammonium dihydrogenmonophosphate and isopropylammonium monohydrogenphosphite ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 813 _journal_page_last 815 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C3 H10 N 1+, H2 P O3 1- ' _chemical_formula_structural '(CH3)2 CH NH3 1+, HPO3H 1-' _chemical_formula_sum 'C3 H12 N O3 P' _chemical_formula_weight 141.107 _chemical_name_systematic ; isopropylammonium monohydrogen-phosphite ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.125(9) _cell_length_b 12.677(10) _cell_length_c 7.172(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 13.80 _cell_measurement_theta_min 8.50 _cell_volume 739(2) _computing_cell_refinement 'Nonius CAD4 software 1977' _computing_data_collection 'Nonius CAD4 software 1977' _computing_data_reduction SDP _computing_molecular_graphics 'Struplo System' _computing_publication_material SDP _computing_structure_refinement SDP _computing_structure_solution MULTAN _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.5608 _diffrn_reflns_av_R_equivalents 0.01 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1627 _diffrn_reflns_reduction_process 'SDP system' _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.167 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.269 _exptl_crystal_description 'short prism' _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _refine_diff_density_max .498 _refine_diff_density_min .359 _refine_ls_goodness_of_fit_all .536 _refine_ls_goodness_of_fit_obs .536 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 121 _refine_ls_number_reflns 1073 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .043 _refine_ls_R_factor_obs .043 _refine_ls_shift/esd_max .04 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'calc w = 1' _refine_ls_wR_factor_all .045 _refine_ls_wR_factor_obs .045 _reflns_observed_criterion I>3.0\s(I) _[local]_cod_data_source_file pa1023.cif _[local]_cod_data_source_block averbuch-pouchot_structure_2_of_2 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+X,1/2-y,-z -x,1/2+y,1/2-z loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -4 0 3 4 0 3 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source P .055 .058 International_Tables_Vol_IV_Table_2.2B O .003 .004 International_Tables_Vol_IV_Table_2.2B N .001 .002 International_Tables_Vol_IV_Table_2.2B C .000 .001 International_Tables_Vol_IV_Table_2.2B H .000 .000 International_Tables_Vol_IV_Table_2.2B loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_disorder_group _atom_site_type_symbol P .44767(9) .27094(8) .17020(10) 2.970(10) Uani d ? . ? P O1 .3434(3) .2567(2) .3392(3) 3.97(5) Uani d ? . ? P O2 .3703(3) .2499(3) -.0143(3) 4.19(6) Uani d ? . ? P O3 .3925(3) .7044(3) .3005(4) 4.57(6) Uani d ? . ? P H .974(6) .631(4) .681(7) 5.0(10) Uiso d ? . ? H C1 .0039(5) .4381(3) .3689(6) 3.81(8) Uani d ? . ? P C2 .1759(5) .9690(4) .1386(7) 5.00(10) Uani d ? . ? P C3 .1038(7) .4893(4) .2139(9) 6.60(10) Uani d ? . ? P N .0163(3) .3208(2) .3515(4) 2.94(5) Uani d ? . ? P HO3 .307(6) .715(4) .391(6) 5.0(10) Uiso d ? . ? H HC1 0.052(6) 0.449(3) 0.497(6) 3.0(10) Biso ? ? . ? H H1C2 0.692(6) 0.448(4) 0.870(7) 4.0(10) Biso ? ? . ? H H2C2 0.270(6) 0.052(4) 0.754(7) 4.0(10) Biso ? ? . ? H H3C2 0.740(6) 0.575(4) 0.953(7) 5.0(10) Biso ? ? . ? H H1C3 0.092(5) 0.558(3) 0.213(6) 3.0(10) Biso ? ? . ? H H2C3 0.558(6) 0.051(4) 0.906(6) 4.0(10) Biso ? ? . ? H H3C3 0.783(6) 0.972(4) 0.255(7) 4.0(10) Biso ? ? . ? H H1N 0.477(5) 0.199(3) 0.755(6) 3.0(10) Biso ? ? . ? H H2N 0.611(5) 0.212(3) 0.647(6) 4.0(10) Biso ? ? . ? H H3N 0.955(5) 0.287(3) 0.421(6) 3.0(10) Biso ? ? . ? H 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 _atom_site_aniso_type_symbol P 0.0247(2) 0.0592(4) 0.0289(3) 0.0002(4) -0.0009(4) 0.0035(5) P O1 0.0322(9) 0.086(2) 0.0320(10) 0.0110(10) 0.0050(10) 0.007(2) O O2 0.0340(10) 0.096(2) 0.0290(10) 0.0070(10) -0.0054(9) -0.0060(10) O O3 0.0293(9) 0.096(2) 0.0490(10) -0.0130(10) 0.0040(10) -0.020(2) O C1 0.049(2) 0.046(2) 0.050(2) 0.000(2) -0.008(2) -0.008(2) C C2 0.055(2) 0.066(3) 0.071(3) -0.015(2) -0.002(3) 0.005(3) C C3 0.073(3) 0.046(2) 0.132(5) -0.012(2) 0.019(4) 0.016(3) C N 0.0330(10) 0.0480(10) 0.0310(10) -0.0010(10) -0.0010(10) 0.0010(10) N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P O1 . . 1.490(2) yes P O2 . . 1.489(3) yes P O3 . . 1.563(3) yes P H . . 1.40(5) yes O1 O2 . . 2.546(3) yes O1 O3 . . 2.459(3) yes O1 H . . 2.35(5) yes O2 O3 . . 2.529(3) yes O2 H . . 2.42(5) yes O3 H . . 2.19(5) yes C1 N . . 1.495(5) yes C1 C2 . . 1.514(6) yes C1 C3 . . 1.522(7) yes O3 HO3 . . 0.96(5) yes HO3 O2 . . 1.65(5) yes N H1N . . 0.87(4) yes H1N O2 . . 1.97(4) yes N O2 . . 2.839(4) yes N H2N . . 0.87(4) yes H2N O1 . . 1.93(4) yes N O1 . . 2.781(3) yes N H3N . . 0.82(4) yes H3N O1 . . 2.02(4) yes N O1 . . 2.803(4) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 P O2 . . . 117.50(10) yes O1 P O3 . . . 107.30(10) yes O1 P H . . . 109(2) yes O2 P O3 . . . 111.9(2) yes O2 P H . . . 114(2) yes O3 P H . . . 95(2) yes P O3 HO3 . . . 116(3) yes N C1 C2 . . . 108.6(3) yes N C1 C3 . . . 109.1(3) yes C2 C1 C3 . . . 112.2(4) yes O3 HO3 O2 . . . 161(4) yes N H1N O2 . . . 175(4) yes N H2N O1 . . . 163(4) yes N H3N O1 . . . 158(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? _cod_database_code 2001822