#------------------------------------------------------------------------------
#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003637.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_2003637
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1425
_journal_page_last    	1427
_publ_section_title
;
2-Carboxypyridinium Chloride Monohydrate
;
_chemical_formula_moiety    	'C6 H6 N O2 , Cl , H2 O'
_chemical_formula_sum    	'C6 H8 Cl N O3'
_chemical_formula_weight    	177.6
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	6.807(1)
_cell_length_b    	8.5813(9)
_cell_length_c    	13.994(4)
_cell_angle_alpha    	90
_cell_angle_beta    	98.20(1)
_cell_angle_gamma    	90
_cell_volume    	809.1(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.458
_exptl_crystal_density_meas    	1.48
_exptl_crystal_density_method    	'flotation in CHCl~3~'
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	6
_cell_measurement_theta_max    	14
_exptl_absorpt_coefficient_mu    	0.43
_cell_measurement_temperature    	298(2)
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.13
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'see text'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical (MolEN; Fair, 1990)'
_exptl_absorpt_correction_T_min    	0.98
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	2109
_reflns_number_total    	1951
_reflns_number_observed    	1041
_reflns_observed_criterion    	I>2.0\s(I)
_diffrn_reflns_av_R_equivalents    	0.029
_diffrn_reflns_theta_max    	28
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	-18
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	200
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	+-1
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.039
_refine_ls_wR_factor_obs    	0.095
_refine_ls_goodness_of_fit_obs    	1.01
_refine_ls_number_reflns    	1041
_refine_ls_number_parameters    	133
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^)+(0.115P)^2^+0.82P] where P =
[max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_shift/esd_max    	0.00
_refine_diff_density_max    	0.31
_refine_diff_density_min    	-0.20
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_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
    Cl(1) .2617(1) .0006(1) .6465(1) .053(1)
    N(1) .3631(3) .2008(3) .4717(2) .043(1)
    C(2) .5161(4) .2907(3) .4568(2) .038(1)
    C(21) .6955(4) .2773(3) .5328(2) .046(1)
    O(22) .8347(3) .3757(2) .5201(2) .056(1)
    O(23) .6987(3) .1826(3) .5958(2) .074(1)
    C(3) .5008(5) .3839(3) .3769(2) .046(1)
    C(4) .3265(5) .3803(4) .3121(2) .056(1)
    C(5) .1732(5) .2860(4) .3294(2) .054(1)
    C(6) .1938(4) .1955(3) .4112(2) .050(1)
    O(100) .1349(3) .3455(3) .6517(2) .058(1)
    H(1) .3753(41) .1426(37) .5184(21) .056(9)
    H(22) .9341(52) .3569(43) .5637(26) .082(12)
    H(3) .6055(41) .4399(33) .3669(20) .052(8)
    H(4) .3146(39) .4400(34) .2577(22) .058(9)
    H(5) .0605(47) .2775(35) .2832(23) .066(9)
    H(6) .0981(43) .1212(38) .4280(20) .060(9)
    H(101) .1430(47) .3815(46) .7043(26) .078(12)
    H(102) .1620(62) .2428(52) .6589(29) .101(14)