The First Crystal Structure Analysis of Cyclododeca-2,8-diyne-1,10-diols
Boss, C.; Stoeckli-Evans, H.; Keese, R.; Acta Crystallographica Section C 52 (1996) 3069–3073; doi:10.1107/S0108270196009080

data_2005789
_publ_section_title
;
 The First Crystal Structure Analysis of
 Cyclododeca-2,8-diyne-1,10-diols
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3069
_journal_page_last               3073
_journal_paper_doi               10.1107/S0108270196009080
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H16 O2'
_chemical_formula_sum            'C12 H16 O2'
_chemical_formula_weight         192.25
_chemical_melting_point          427.6(5)
_chemical_name_systematic
;
 rac. Cyclododeca-2.8-diyne-1.10-diole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.526(1)
_cell_length_b                   13.857(1)
_cell_length_c                   18.519(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      14.0
_cell_volume                     2187.9(3)
_computing_cell_refinement       DIFF4
_computing_data_collection       'DIFF4 (Stoe, 1986, 1996)'
_computing_data_reduction        'REDU4 (Stoe, 1986, 1996)'
_computing_molecular_graphics    'PLUTON/PLATON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Stoe AED-2 4-circle diffracometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1919
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.120
_refine_ls_extinction_coef       0.0120(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
 calc w = 1/[\s^2^(Fo^2^)+(0.0347P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          1036
_reflns_number_total             1919
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1110.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '154-155\%C' was changed to
'427.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2005789