#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$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/. 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_2001821
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 O4 P 1- '
_chemical_formula_structural     '(CH3)2CHNH3 1+, H2PO4 1-'
_chemical_formula_sum            'C3 H12 N O4 P'
_chemical_formula_weight         157.11
_chemical_name_systematic
;
Isopropylammonium-dihydrogen-monophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.769(2)
_cell_length_b                   15.390(10)
_cell_length_c                   8.504(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      11.0
_cell_volume                     712.0(6)
_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      295
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2252
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       'stout prism'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         .190
_refine_diff_density_min         .177
_refine_ls_goodness_of_fit_obs   .390
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc w = 1'
_refine_ls_wR_factor_obs         .027
_reflns_number_observed          2252
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    pa1023.cif
_[local]_cod_data_source_block   averbuch-pouchot_structure_1_of_2
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_original_cell_volume        712.0(10)
_cod_database_code               2001821
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
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 .02110(10) .02090(10) .02720(10) .00030(10) .00607(9) .00060(10) P
O1 .0246(4) .0272(4) .0323(4) .0013(5) .0078(3) .0055(4) O
O2 .0224(4) .0241(5) .0494(5) -.0022(4) .0068(4) -.0041(4) O
O3 .0362(5) .0269(5) .0362(5) .0085(4) .0088(4) .0017(4) O
O4 .0419(5) .0430(6) .0305(4) .0163(5) .0128(4) .0052(4) O
C1 .0308(6) .0283(7) .0363(7) .0003(6) .0018(5) .0043(6) C
C2 .0531(9) .0372(8) .0406(8) -.0055(8) .0075(7) .0054(7) C
C3 .0400(8) .0490(10) .0810(10) .0062(8) .0247(7) -.0081(9) C
N .0315(5) .0258(5) .0353(5) .0014(5) .0114(4) .0028(5) N
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_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
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 4 2
2 -4 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 P O2 109.40(10) yes
O1 P O3 116.20(10) yes
O1 P O4 109.70(10) yes
O2 P O3 107.80(10) yes
O2 P O4 103.60(10) yes
O4 P O3 109.30(10) yes
P O2 H1 112(2) yes
P O4 H2 112(3) yes
N C1 C2 108.8(2) yes
N C1 C3 108.8(3) yes
C2 C1 C3 113.2(3) yes
O2 H1 O1 173(4) yes
O4 H2 O1 170(4) yes
N H1N O3 174(3) yes
N H2N O2 157(3) yes
N H3N O3 175(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O1 1.506(2) yes
P O2 1.568(2) yes
P O3 1.488(2) yes
P O4 1.566(2) yes
O1 O2 2.510(2) yes
O1 O3 2.543(2) yes
O1 O4 2.512(2) yes
O2 O3 2.470(2) yes
O2 O4 2.462(3) yes
O3 O4 2.492(3) yes
C1 N 1.492(3) yes
C1 C2 1.503(4) yes
C1 C3 1.501(4) yes
O2 H1 0.85(4) yes
H1 O1 1.73(4) yes
O2 O1 2.567(2) yes
O4 H2 0.73(3) yes
H2 O1 1.91(3) yes
O4 O1 2.631(2) yes
N H1N 0.93(3) yes
H1N O3 1.87(3) yes
N O3 2.804(3) yes
N H2N 0.92(3) yes
H2N O2 2.00(3) yes
N O2 2.870(3) yes
N H3N 0.92(3) yes
H3N O3 1.86(3) yes
N O3 2.778(3) yes