Crystallisation of C2-symmetric endo,endo-bicyclo[3.3.1]nonane-2-6-diols: supramolecular synthons and concomitant degrees of enantiomer separation
Nguyen, Vi T.; Chan, Isa Y. H.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; New Journal of Chemistry 33 (2009) 1736–; doi:10.1039/b900463g

data_7051687
_publ_section_title
;
 Crystallisation of C2-symmetric
 endo,endo-bicyclo[3.3.1]nonane-2-6-diols: supramolecular synthons and
 concomitant degrees of enantiomer separation
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1736
_journal_paper_doi               10.1039/b900463g
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C9 H16 O2'
_chemical_formula_sum            'C9 H16 O2'
_chemical_formula_weight         156.2
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.891(1)
_cell_length_b                   9.891(1)
_cell_length_c                   17.167(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1679.5(5)
_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_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1443
_diffrn_reflns_theta_full        60
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             688.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1152
_refine_ls_R_factor_gt           0.040
_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         0.056
_reflns_number_gt                967
_reflns_number_total             1246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b900463g.txt
_cod_data_source_block           drb198
_cod_database_code               7051687