Alternative hydrogen bonding modes employed by a helical tubuland diol host molecule
Yue, Weimin; Nakano, Kazunori; Bishop, Roger; Craig, Donald C.; Harris, Kenneth D. M.; Scudder, Marcia L.; CrystEngComm 8 (2006) 250–; doi:10.1039/b600651e

data_7203277
_publ_section_title
;
 Alternative hydrogen bonding modes employed by a helical tubuland diol
 host molecule
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              250
_journal_paper_doi               10.1039/b600651e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '2(C15 H26 O2), 1.5(C2 H6 O2)'
_chemical_formula_sum            'C33 H61 O7'
_chemical_formula_weight         569.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                86.12(3)
_cell_angle_beta                 82.12(2)
_cell_angle_gamma                79.66(2)
_cell_formula_units_Z            2
_cell_length_a                   7.777(4)
_cell_length_b                   14.093(7)
_cell_length_c                   15.210(7)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1622.9(14)
_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, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al,1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4713
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2493
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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