2,7-Dimethyl-3,5-octadiyne-2,7-diol dichloromethane solvate: a clathrate comprising hydrogen-bonded supramolecular tunnels containing dichloromethane guest molecules
Leigh, D. A.; Moody, A. E.; Pritchard, R. G.; Acta Crystallographica Section C 50 (1994) 129–131; doi:10.1107/S0108270193007747

data_2009397
_publ_section_title
;
 2,7-Dimethyl-3,5-octadiyne-2,7-diol dichloromethane solvate: a
 clathrate comprising hydrogen-bonded supramolecular tunnels containing
 dichloromethane guest molecules
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              129
_journal_page_last               131
_journal_paper_doi               10.1107/S0108270193007747
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H14 O2 , 0.06C H2 Cl2'
_chemical_formula_sum            'C10 H14 Cl O2'
_chemical_formula_weight         171.32
_chemical_name_systematic        2,7-dimethyl-3,5-octadiyne-2,7-diol
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_type_scat_source           ??
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   22.426(5)
_cell_length_b                   22.426(5)
_cell_length_c                   6.395(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      14.3
_cell_volume                     2785(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
' ORTEPII (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1255
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_description       needle
_exptl_crystal_F_000             832.68
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.23
_refine_diff_density_min         0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         502
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          502
_reflns_number_total             1098
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            mu1038.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'C10 H14 Cl1 O2'
_cod_database_code               2009397