<i>meso</i>-1-[3-(1-Hydroxy-3-butynyl)phenyl]-3-butyn-1-ol
Bats, Jan W.; Hashmi, A. Stephen K.; Acta Crystallographica Section C 54 (1998) 376–378; doi:10.1107/S0108270197016351

data_2007098
_publ_section_title
;
 <i>meso</i>-1-[3-(1-Hydroxy-3-butynyl)phenyl]-3-butyn-1-ol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              376
_journal_page_last               378
_journal_paper_doi               10.1107/S0108270197016351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H14 O2'
_chemical_formula_weight         214.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(Vol._IV)
_cell_angle_alpha                81.103(11)
_cell_angle_beta                 82.321(14)
_cell_angle_gamma                71.925(11)
_cell_formula_units_Z            4
_cell_length_a                   8.5162(12)
_cell_length_b                   8.8856(14)
_cell_length_c                   16.625(2)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    133
_cell_measurement_theta_max      23
_cell_measurement_theta_min      0
_cell_volume                     1176.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART_(Siemens,_1995)
_computing_data_reduction        SAINT_(Siemens,_1995)
_computing_molecular_graphics    XP_in_SHELXTL
_computing_publication_material  MolEN
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SHELXTL;_Sheldrick,_1996a)
_diffrn_measurement_device       SIEMENS_SMART
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17357
_diffrn_reflns_theta_max         28.78
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  540
_diffrn_standards_number         218
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   'empirical by SADABS (Sheldrick, 1996b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.585
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4739
_refine_ls_R_factor_obs          .060
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .074
_reflns_number_observed          4739
_reflns_number_total             5234
_reflns_observed_criterion       I>0.0
_cod_data_source_file            ka1257.cif
_cod_data_source_block           ys10
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0009Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        C14H14O2
_cod_database_code               2007098