Co-crystalline hydrogen bonded solids formed by helical tubuland diols
Yue, Weimin; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 4 (2002) 591–; doi:10.1039/b210594b

data_7216557
_publ_section_title
;
 Co-crystalline hydrogen bonded solids formed by helical tubuland diols
;
_journal_issue                   98
_journal_name_full               CrystEngComm
_journal_page_first              591
_journal_paper_doi               10.1039/b210594b
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C14 H24 O2,0.5(C6 H6 O2)'
_chemical_formula_sum            'C17 H27 O3'
_chemical_formula_weight         279.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 100.148(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9524(8)
_cell_length_b                   13.6858(9)
_cell_length_c                   16.334(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     1529.9(3)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3145
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2401
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                2401
_reflns_number_total             2898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b210594b.txt
_cod_data_source_block           DRB127_
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216557