#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001821.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_2001821
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_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-dihydrogen-monophosphate
;
_chemical_name_common ?
_chemical_formula_moiety 'C3 H10 N 1+, H2 O4 P 1- '
_chemical_formula_sum 'C3 H12 N O4 P'
_chemical_formula_structural '(CH3)2CHNH3 1+, H2PO4 1-'
_chemical_formula_analytical ?
_chemical_formula_weight 157.11
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a 5.769(2)
_cell_length_b 15.390(10)
_cell_length_c 8.504(3)
_cell_angle_alpha 90.00
_cell_angle_beta 109.43(3)
_cell_angle_gamma 90.00
_cell_volume 712.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 21
_cell_measurement_theta_min 11.0
_cell_measurement_theta_max 12.0
_cell_measurement_temperature 295
_exptl_crystal_description 'stout prism'
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.21
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.465
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 336
_exptl_absorpt_coefficient_mu 0.344
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 295
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.7107
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device 'Nonius CAD4 diffractometer'
_diffrn_measurement_method \q
_diffrn_reflns_number 2252
_diffrn_reflns_av_R_equivalents 0.02
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 3
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_standards_number 2
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 4 2
2 -4 2
_reflns_number_total '?'
_reflns_number_observed 2252
_reflns_observed_criterion 'I>3.0\s(I)'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_all .048
_refine_ls_R_factor_obs .025
_refine_ls_wR_factor_all ?
_refine_ls_wR_factor_obs .027
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_obs .390
_refine_ls_restrained_S_all ?
_refine_ls_restrained_S_obs ?
_refine_ls_number_reflns 1487
_refine_ls_number_parameters 131
_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 .03
_refine_ls_shift/esd_mean ?
_refine_diff_density_max .190
_refine_diff_density_min .177
_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 .75530(6) .89967(2) .00831(4) 1.861(4) Uani d ? . ? P
O1 .3086(2) .02335(6) .10750(10)
   2.25(2) Uani d ? . ? O
O2 .0412(2) .61327(6) .57410(10)
   2.62(2) Uani d ? . ? O
O3 .3591(2) .31539(7) .56240(10)
   2.68(2) Uani d ? . ? O
O4 .3072(2) .07969(7) .83000(10)
   3.02(2) Uani d ? . ? O
C1 .1967(3) .67090(10)
 .0259(2) 2.69(3) Uani d ? . ? C
C2 .3465(3) .90030(10)
 .4862(2) 3.60(4) Uani d ? . ? C
C3 .0440(3) .85950(10)
 .6279(3) 4.41(4) Uani d ? . ? C
N .3663(2) .74068(8) .1197(2) 2.43(2) Uani d ? . ? N
H1 .119(4) .9340(10)
   .083(3) 5.9(6) Biso d ? . ? H
H2 .597(3) .9540(10)
   .156(2) 4.1(4) Biso d ? . ? H
H1N .466(3) .7620(10)
.062(2) 3.6(4) ? ? ? . ? H
H2N .278(3) .7870(10)
.136(2) 3.8(4) ? ? ? . ? H
H3N .458(3) .7810(10)
.723(2) 4.2(4) ? ? ? . ? H
HC1 .097(3) .8020(10)
.424(2) 3.6(4) ? ? ? . ? H
H1C2 .751(3) .0570(10)
 .576(2) 4.8(5) ? ? ? . ? H
H2C2 .551(3) .0730(10)
 .412(2) 4.5(5) ? ? ? . ? H
H3C2 .450(3) .6230(10)
 .924(2) 4.6(5) ? ? ? . ? H
H1C3 .070(4) .400(2) .937(3) 7.6(7) ? ? ? . ? H
H2C3 .046(4) .1870(10)
 .341(3) 5.9(6) ? ? ? . ? H
H3C3 .144(4) .8840(10)
 .730(2) 5.6(5) ? ? ? . ? H