#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003221.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_2003221
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	420
_journal_page_last    	423
_publ_section_title    	
;
Disorder in n-Alkyl Ammonium Dihydrogen Phosphate
Crystals: (C~n~H~2n+1~NH~3~^+^)H~2~PO~4~^-^
;
_chemical_formula_sum    	'C8 H22 N O4 P'
_chemical_formula_weight    	227.2
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'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	4.589(2)
_cell_length_b    	34.701(7)
_cell_length_c    	7.365(3)
_cell_angle_alpha    90
_cell_angle_beta    	90.61(3)
_cell_angle_gamma    90
_cell_volume    	1172.8(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.287(1)
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	37
_cell_measurement_theta_min    	7
_cell_measurement_theta_max    	14
_exptl_absorpt_coefficient_mu    	0.219
_cell_measurement_temperature    	296
_exptl_crystal_description    	'Sphere'
_exptl_crystal_size_max    	?
_exptl_crystal_size_mid    	?
_exptl_crystal_size_min    	?
_exptl_crystal_size_rad    	0.16
_exptl_crystal_colour    	'Colourless, transparent'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Kuma KM-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	spherical
_exptl_absorpt_correction_T_min    	0.78
_exptl_absorpt_correction_T_max    	0.82
_diffrn_reflns_number    	7637
_reflns_number_total    	4427
_reflns_number_observed    	1512
_reflns_observed_criterion    	'F>4\s(F)'
_diffrn_reflns_av_R_equivalents    	0.032
_diffrn_reflns_theta_max    	37.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	-49
_diffrn_reflns_limit_k_max    	49
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	50
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.065
_refine_ls_wR_factor_obs    	0.065
_refine_ls_goodness_of_fit_obs    	1.66
_refine_ls_number_reflns    	4427
_refine_ls_number_parameters    	175
_refine_ls_hydrogen_treatment    	'H atoms: see text'
_refine_ls_weighting_scheme    	'w=1/[\s^2^(F~o~) + 0.00015(F~o~^2^)]'
_refine_ls_shift/esd_max    	0.111
_refine_diff_density_max    	0.35
_refine_diff_density_min    	-0.38
_refine_ls_extinction_method    	
;
F~c~ = F(1 + 0.002\kF^2^/sin2\q)^-1/4^ (Larson, 1976)'
;
_refine_ls_extinction_coef    	'\k = 0.00027'
_atom_type_scat_source    	IntTabIV
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)