<i>meso</i>- and <i>rac</i>-2,7-diphenyl-3,5-octadiyne-2,7-diol, C~20~H~18~O~2~
Lord, M.D.; Winter, R.E.K.; Rath, N.P.; Acta Crystallographica Section C 50 (1994) 116–120; doi:10.1107/S010827019300602X

data_2009370
_publ_section_title
;
 <i>meso</i>- and <i>rac</i>-2,7-diphenyl-3,5-octadiyne-2,7-diol,
 C~20~H~18~O~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S010827019300602X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H18 O2'
_chemical_formula_weight         290.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.54(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.548(7)
_cell_length_b                   12.546(8)
_cell_length_c                   15.809(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1648(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  1.31
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4036
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     99
_refine_ls_number_reflns         642
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0027F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          642
_reflns_number_total             2159
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1054.cif
_cod_data_source_block           structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0027F^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) +
0.0027F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009370