#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001822
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 813
_journal_page_last 815
_publ_section_title
;
Isopropylammonium-dihydrogen-monophosphate and
isopropylammonium-monohydrogen-phosphite.
;
loop_
_publ_author_name
"Averbuch-Pouchot, Marie-Th\'er\`ese"
_chemical_name_systematic
;
isopropylammonium monohydrogen-phosphite
;
_chemical_name_common ?
_chemical_formula_moiety 'C3 H10 N 1+, H2 P O3 1- '
_chemical_formula_sum 'C3 H12 N O3 P'
_chemical_formula_structural '(CH3)2 CH NH3 1+, HPO3H 1-'
_chemical_formula_analytical ?
_chemical_formula_weight 141.107
_chemical_melting_point ?
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall ?
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
_cell_length_a 8.125(9)
_cell_length_b 12.677(10)
_cell_length_c 7.172(9)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 739(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8.50
_cell_measurement_theta_max 13.80
_cell_measurement_temperature 293
_exptl_crystal_description 'short prism'
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.24
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.269
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 304
_exptl_absorpt_coefficient_mu 0.167
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 293
_diffrn_radiation_type 'Ag K\a'
_diffrn_radiation_wavelength 0.5608
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device 'Nonius CAD4 diffractometer'
_diffrn_measurement_method \q
_diffrn_reflns_number 1627
_diffrn_reflns_av_R_equivalents 0.01
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 2
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_standards_number 2
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 0 3
4 0 3
_reflns_number_total '?'
_reflns_number_observed '?'
_reflns_observed_criterion 'I>3.0\s(I)'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_all .043
_refine_ls_R_factor_obs .043
_refine_ls_wR_factor_all .045
_refine_ls_wR_factor_obs .045
_refine_ls_goodness_of_fit_all .536
_refine_ls_goodness_of_fit_obs .536
_refine_ls_restrained_S_all ?
_refine_ls_restrained_S_obs ?
_refine_ls_number_reflns 1073
_refine_ls_number_parameters 121
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme 'calc w = 1'
_refine_ls_shift/esd_max .04
_refine_ls_shift/esd_mean ?
_refine_diff_density_max .498
_refine_diff_density_min .359
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
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