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_2005790
_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         'C14 H20 O2'
_chemical_formula_sum            'C14 H20 O2'
_chemical_formula_weight         220.30
_chemical_melting_point          417.15
_chemical_name_systematic
;
 rac. 1,10-dimethyl-cyclododeca-2,8-diyne-1,10-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.115(2)
_cell_length_b                   10.4765(11)
_cell_length_c                   15.093(4)
_cell_measurement_reflns_used    7
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      17.5
_cell_volume                     1279.0(5)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1986, 1996)'
_computing_data_reduction        'X-RED (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      293(2)
_diffrn_measurement_device       'Stoe AED2 4-circle diffractometer'
_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
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1666
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    none
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.0139(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
 calc w = 1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.7847P]
 where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          1537
_reflns_number_total             1666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1110.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '144\%C' was changed to '417.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1279.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005790