Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid
Wenger, Mazal; Bernstein, Joel; Molecular Pharmaceutics 4 (2007) 355–; doi:10.1021/mp070006w

data_1505188
_publ_section_title
;
 Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid
;
_journal_issue                   3
_journal_name_full               'Molecular Pharmaceutics'
_journal_page_first              355
_journal_paper_doi               10.1021/mp070006w
_journal_volume                  4
_journal_year                    2007
_chemical_formula_sum            'C4 H9 O11'
_chemical_formula_weight         233.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.345(10)
_cell_angle_beta                 100.244(9)
_cell_angle_gamma                97.674(11)
_cell_formula_units_Z            2
_cell_length_a                   6.337(2)
_cell_length_b                   7.247(3)
_cell_length_c                   10.571(4)
_cell_measurement_temperature    273(2)
_cell_volume                     471.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4158
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.174
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             242
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1880
_reflns_number_total             2343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp070006wsi20070111_042846.cif
_cod_data_source_block           mw018_1
_cod_database_code               1505188