6-(2-Pyridyl)-3,5-hexadiyn-1-ol
Suh, M. C.; Kim, S. N.; Lee, H. J.; Shim, S. C.; Suh, I.-H.; Lee, J.-H.; Park, J.-R.; Acta Crystallographica Section C 51 (1995) 1416–1418; doi:10.1107/S0108270195001089

data_2003690
_publ_section_title
;
 6-(2-Pyridyl)-3,5-hexadiyn-1-ol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1418
_journal_paper_doi               10.1107/S0108270195001089
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H9 N1 O1'
_chemical_formula_sum            'C11 H9 N O'
_chemical_formula_weight         171.847
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 96.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.611(2)
_cell_length_b                   5.423(6)
_cell_length_c                   12.191(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.11
_cell_measurement_theta_min      11.38
_cell_volume                     959.0(11)
_computing_cell_refinement       'SDP. Structure Determination Package'
_computing_data_collection
'SDP. Structure Determination Package (Enraf-Nonius, 1985)'
_computing_data_reduction        'SDP. Structure Determination Package'
_computing_molecular_graphics    'ORTEP (Johnson, 1975)'
_computing_publication_material  'GEOM (1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'SDP. Structure Determination Package (Enraf-Nonius, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1716
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.7130
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     154
_refine_ls_number_reflns         824
_refine_ls_R_factor_obs          0.0664
_refine_ls_shift/esd_max         0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000116F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0633
_reflns_number_observed          824
_reflns_number_total             1683
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            kh1007.cif
_cod_data_source_block           kh1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.000116F^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) +
0.000116F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        958.9952
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C11 H9 N1 O1'
_cod_database_code               2003690