Co-crystalline hydrogen bonded solids based on the alcohol?carboxylic acid?alcohol supramolecular motif
Alshahateet, Solhe F.; Nakano, Kazunori; Bishop, Roger; Craig, Donald C.; Harris, Kenneth D. M.; Scudder, Marcia L.; CrystEngComm 6 (2004) 5–; doi:10.1039/b313956e

data_7204766
_publ_section_title
;
 Co-crystalline hydrogen bonded solids based on the alcohol?carboxylic
 acid?alcohol supramolecular motif
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              5
_journal_paper_doi               10.1039/b313956e
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C13 H22 O2, C3 H6 O2'
_chemical_formula_sum            'C16 H28 O4'
_chemical_formula_weight         284.4
_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                 111.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.198(5)
_cell_length_b                   12.957(5)
_cell_length_c                   18.653(7)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1616.5(15)
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2448
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        32
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             624.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     106
_refine_ls_number_reflns         925
_refine_ls_R_factor_gt           0.058
_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
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                925
_reflns_number_total             2242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b313956e.txt
_cod_data_source_block           DRB274_(4)(propanoic_acid)
_cod_original_cell_volume        1616(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7204766