#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003690.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_2003690
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1416
_journal_page_last    	1418
_publ_section_title
;
6-(2-Pyridyl)-3,5-hexadiyn-1-ol
;
_chemical_formula_moiety    	'C11 H9 N1 O1'
_chemical_formula_sum            'C11 H9 N O'
_[local]_cod_chemical_formula_sum_orig 'C11 H9 N1 O1'
_chemical_formula_weight    	171.847
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_cell_length_a    	14.611(2)
_cell_length_b    	5.423(6)
_cell_length_c    	12.191(2)
_cell_angle_alpha    	90
_cell_angle_beta    	96.89(1)
_cell_angle_gamma    	90
_cell_volume    	958.9952
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.19
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	11.38
_cell_measurement_theta_max    	14.11
_exptl_absorpt_coefficient_mu    	0.07
_cell_measurement_temperature    	297
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.17
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1716
_reflns_number_total    	1683
_reflns_number_observed    	824
_reflns_observed_criterion    	>4\s(F)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	23
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	6
_diffrn_reflns_limit_l_min    	-13
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	<1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0664
_refine_ls_wR_factor_obs    	0.0633
_refine_ls_goodness_of_fit_obs    	2.7130
_refine_ls_number_reflns    	824
_refine_ls_number_parameters    	154
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'1/[\s^2^(F) + 0.000116F^2^]'
_refine_ls_shift/esd_max    	0.026
_refine_diff_density_max    	0.287
_refine_diff_density_min    	-0.229
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
;SDP. Structure Determination Package (Enraf-Nonius, 1985)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O .4275(3) -.8174(10) .8124(3) .137(2)
    N .4157(3) .1207(7) .1614(3) .076(2)
    C(1) .4083(5) .2737(12) .0758(5) .088(3)
    C(2) .3437(5) .4575(13) .0592(6) .095(3)
    C(3) .2829(5) .4870(12) .1341(5) .093(3)
    C(4) .2883(4) .3320(11) .2226(5) .079(2)
    C(5) .3549(3) .1529(9) .2347(4) .067(2)
    C(6) .3629(3) -.0157(9) .3262(4) .071(2)
    C(7) .3678(3) -.1591(10) .3991(4) .075(2)
    C(8) .3744(3) -.3337(11) .4796(4) .088(2)
    C(9) .3793(3) -.4890(13) .5448(5) .106(3)
    C(10) .3873(6) -.7073(16) .6253(6) .116(4)
    C(11) .4294(6) -.6120(17) .7308(6) .123(4)
    H(2) .452(3) .241(8) .025(3) 82(16)
    H(3) .346(3) .552(8) .001(4) 95(19)
    H(4) .234(3) .605(8) .127(3) 90(18)
    H(5) .248(3) .338(8) .272(3) 80(17)
    H(11A) .330(4) -.760(10) .642(4) 134(25)
    H(11B) .433(5) -.839(12) .618(6) 185(36)
    H(12A) .393(3) -.481(9) .740(4) 98(20)
    H(12B) .495(4) -.556(9) .719(4) 123(22)
    H(0) .529(6) -.067(15) .197(7) 239(44)
_cod_database_code 2003690