Alternative crystal forms produced by a dialcohol inclusion host : Resolutions and polymorphs. Part 3
Nguyen, Vi T.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 11 (2009) 1275–; doi:10.1039/b822624p

data_7200827
_publ_section_title
;
 Alternative crystal forms produced by a dialcohol inclusion host :
 Resolutions and polymorphs. Part 3
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1275
_journal_paper_doi               10.1039/b822624p
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C11 H20 O2),H2 O'
_chemical_formula_sum            'C22 H42 O5'
_chemical_formula_weight         386.6
_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                 111.404(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.047(2)
_cell_length_b                   14.947(1)
_cell_length_c                   13.020(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2182.8(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  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4333
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             856.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2560
_refine_ls_R_factor_gt           0.048
_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         0.062
_reflns_number_gt                2560
_reflns_number_total             4131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822624p.txt
_cod_data_source_block           drb160
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7200827