The Design of “Awkward” Molecules Expected to Yield Multiple Crystal Forms30†
Chan, Isa Y. H.; Nguyen, Vi T.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Crystal Growth & Design 10 (2010) 4582–; doi:10.1021/cg100883s

data_4502031
_publ_section_title
;
 The Design of &#x201C;Awkward&#x201D; Molecules Expected to Yield
 Multiple Crystal Forms30&#x2020;
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4582
_journal_paper_doi               10.1021/cg100883s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C10 H18 O2, H2 O'
_chemical_formula_sum            'C10 H20 O3'
_chemical_formula_weight         188.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 90.297(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1656(1)
_cell_length_b                   11.3559(2)
_cell_length_c                   15.7414(3)
_cell_measurement_temperature    150
_cell_volume                     1102.13(3)
_computing_cell_refinement       'APEXII and SAINT (Bruker,2007)'
_computing_data_collection       'APEXII (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16425
_diffrn_reflns_theta_max         31.4
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3606
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.006
_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         0.057
_reflns_number_gt                2582
_reflns_number_total             3606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg100883s_si_005.cif
_cod_data_source_block           drb350
_cod_database_code               4502031