#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003221.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_2003221
loop_
_publ_author_name
'Waskowska, A.'
'Kroupa, J.'
_publ_section_title
;
 Disorder in n-Alkyl Ammonium Dihydrogen Phosphate Crystals:
 CₙH₂ₙ + 1NH₃⁺.H₂PO₄^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S0108270194006402
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H22 N O4 P'
_chemical_formula_weight         227.2
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.589(2)
_cell_length_b                   34.701(7)
_cell_length_c                   7.365(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1172.8(7)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7637
_diffrn_reflns_theta_max         37.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'Colourless, transparent'
_exptl_crystal_density_diffrn    1.287(1)
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             496
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       '\k = 0.00027'
_refine_ls_extinction_method
;
Fc = F(1 + 0.002\kF²/sin2θ)^-1/4^ (Larson, 1976)'
;
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4427
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.111
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²(Fₒ) + 0.00015(Fₒ²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1512
_reflns_number_total             4427
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab0326.cif
_cod_data_source_block           ab0326b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~) +
0.00015(F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(F~o~) + 0.00015(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N .3959(9) .7013(1) .2492(8) .039(2)
C(1) .4061(16) .4093(2) .2521(10) .057(2)
C(2) .2320(12) .4464(2) .2507(9) .043(2)
C(3) .4131(11) .4827(1) .2490(8) .037(2)
C(4) .2329(11) .5198(1) .2505(8) .036(2)
C(5) .4117(11) .5564(2) .2511(8) .037(2)
C(6) .2338(10) .5929(1) .2490(8) .036(2)
C(7) .4112(10) .6301(1) .2490(7) .031(2)
C(8) .2231(10) .6653(1) .2492(8) .031(2)
P(1) .1706(3) .2920(1) .2562(2) .024(1)
O(1) -.0661(8) .3243(1) .2481(6) .041(1)
O(2) .2328(14) .2855(2) .4538(8) .032(2)
O(3) .4319(13) .3053(2) .1391(9) .029(2)
O(4) .0395(14) .2540(2) .1761(10) .030(2)
O(31) .4366(13) .3035(2) .3638(9) .035(2)
O(41) .0344(14) .2541(2) .3381(10) .033(2)
O(21) .2380(15) .2836(2) .0544(10) .038(3)
H(11) .2797 .3870 .2529 .074(21)
H(12) .5254 .4080 .1448 .097(28)
H(13) .5312 .4083 .3577 .087(26)
H(21) .1061 .4463 .3572 .078(23)
H(22) .1004 .4460 .1466 .034(14)
H(31) .5350 .4826 .1433 .061(20)
H(32) .5427 .4827 .3540 .025(13)
H(41) .1092 .5198 .3560 .015(11)
H(42) .1049 .5200 .1454 .018(11)
H(51) .5380 .5561 .1466 .039(15)
H(52) .5379 .5563 .3572 .038(15)
H(61) .1094 .5935 .3537 .038(16)
H(62) .1085 .5932 .1432 .041(16)
H(71) .5367 .6304 .1437 .036(15)
H(72) .5385 .6306 .3547 .055(19)
H(81) .1301 .6622 .1393 .053(19)
H(82) .0831 .6654 .3278 .069(23)
H(1) .4816 .7015 .3590 .160(45)
H(2) .2702 .7204 .2479 .085(24)
H(3) .4959 .7032 .1702 .072(26)
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
C(1) C(2) C(3) 114.7(5) yes
C(2) C(3) C(4) 113.8(4) yes
C(3) C(4) C(5) 114.5(4) yes
C(4) C(5) C(6) 114.4(4) yes
C(5) C(6) C(7) 115.0(4) yes
C(6) C(7) C(8) 112.5(4) yes
N C(8) C(7) 112.4(4) yes
O(1) P(1) O(2) 105.7(3) yes
O(1) P(1) O(3) 107.8(3) yes
O(2) P(1) O(3) 116.4(4) yes
O(1) P(1) O(4) 109.1(3) yes
O(2) P(1) O(4) 108.0(4) yes
O(3) P(1) O(4) 109.7(4) yes
O(1) P(1) O(31) 112.9(3) yes
O(1) P(1) O(41) 109.6(3) yes
O(1) P(1) O(21) 104.2(3) yes
O(31) P(1) O(21) 112.8(4) yes
O(31) P(1) O(41) 110.0(4) yes
O(41) P(1) O(21) 107.0(4) yes
C(2) C(1) H(11) 111.4(6) no
C(2) C(1) H(12) 109.7(6) no
H(11) C(1) H(12) 108.1(6) no
C(2) C(1) H(13) 110.3(6) no
H(11) C(1) H(13) 108.5(6) no
H(12) C(1) H(13) 108.7(7) no
C(1) C(2) H(21) 107.8(5) no
C(3) C(2) H(21) 109.9(5) no
C(1) C(2) H(22) 108.5(5) no
C(3) C(2) H(22) 110.1(5) no
H(21) C(2) H(22) 105.4(5) no
C(2) C(3) H(31) 109.4(5) no
C(4) C(3) H(31) 109.0(5) no
C(2) C(3) H(32) 109.2(5) no
C(4) C(3) H(32) 108.5(5) no
H(31) C(3) H(32) 106.7(5) no
C(3) C(4) H(41) 109.2(5) no
C(5) C(4) H(41) 108.7(5) no
C(3) C(4) H(42) 108.9(5) no
C(5) C(4) H(42) 108.7(5) no
H(41) C(4) H(42) 106.6(5) no
C(4) C(5) H(51) 108.5(5) no
C(6) C(5) H(51) 109.3(5) no
C(4) C(5) H(52) 108.5(5) no
C(6) C(5) H(52) 109.4(5) no
H(51) C(5) H(52) 106.5(5) no
C(5) C(6) H(61) 109.5(5) no
C(7) C(6) H(61) 107.6(5) no
C(5) C(6) H(62) 109.6(5) no
C(7) C(6) H(62) 107.7(5) no
H(61) C(6) H(62) 107.1(5) no
C(6) C(7) H(71) 109.2(4) no
C(8) C(7) H(71) 109.9(4) no
C(6) C(7) H(72) 109.4(4) no
C(8) C(7) H(72) 109.2(4) no
H(71) C(7) H(72) 106.5(4) no
N C(8) H(81) 110.1(5) no
C(7) C(8) H(81) 99.6(4) no
N C(8) H(82) 113.3(5) no
C(7) C(8) H(82) 115.7(5) no
H(81) C(8) H(82) 104.3(5) no
C(8) N H(1) 103.7(4) no
C(8) N H(2) 106.6(4) no
H(1) N H(2) 106.6(5) no
C(8) N H(3) 114.1(5) no
H(1) N H(3) 115.7(5) no
H(2) N H(3) 109.5(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C(8) 1.479(6) yes
C(1) C(2) 1.515(8) yes
C(2) C(3) 1.507(7) yes
C(3) C(4) 1.530(7) yes
C(4) C(5) 1.513(7) yes
C(5) C(6) 1.507(7) yes
C(6) C(7) 1.526(7) yes
C(7) C(8) 1.495(6) yes
P(1) O(1) 1.563(4) yes
P(1) O(2) 1.498(6) yes
P(1) O(3) 1.554(6) yes
P(1) O(4) 1.563(7) yes
P(1) O(31) 1.502(7) yes
P(1) O(41) 1.578(7) yes
P(1) O(21) 1.550(7) yes
C(1) H(11) 0.970(6) no
C(1) H(12) 0.966(8) no
C(1) H(13) 0.963(7) no
C(2) H(21) 0.979(6) no
C(2) H(22) 0.971(6) no
C(3) H(31) 0.963(6) no
C(3) H(32) 0.971(5) no
C(4) H(41) 0.967(6) no
C(4) H(42) 0.967(6) no
C(5) H(51) 0.968(6) no
C(5) H(52) 0.968(6) no
C(6) H(61) 0.964(6) no
C(6) H(62) 0.963(5) no
C(7) H(71) 0.971(5) no
C(7) H(72) 0.968(5) no
C(7) H(81) 1.880(5) no
C(8) H(81) 0.917(6) no
C(8) H(82) 0.870(5) no
C(8) H(1) 1.903(5) no
C(8) H(2) 1.924(5) no
C(8) H(3) 1.911(5) no
N H(1) 0.896(5) no
N H(2) 0.879(4) no
N H(3) 0.748(5) no
