Characterization, physicochemical and photo-stability of a co-crystal involving an antibiotic drug, nitrofurantoin, and 4-hydroxybenzoic acid
Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.; CrystEngComm 13 (2011) 759–; doi:10.1039/c0ce00772b

data_7205524
_publ_section_title
;
 Characterization, physicochemical and photo-stability of a co-crystal
 involving an antibiotic drug, nitrofurantoin, and 4-hydroxybenzoic
 acid
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              759
_journal_paper_doi               10.1039/c0ce00772b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H6 N4 O5, C7 H6 O3'
_chemical_formula_sum            'C15 H12 N4 O8'
_chemical_formula_weight         376.29
_chemical_name_common
;
1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid
;
_chemical_name_systematic
;
1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.298(2)
_cell_length_b                   6.4096(13)
_cell_length_c                   24.680(7)
_cell_measurement_reflns_used    5041
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.0432
_cell_measurement_theta_min      2.0803
_cell_volume                     1548.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Rigaku Saturn CCD area deterctor'
_diffrn_measurement_method       '\w scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.13
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Rigaku 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0816P)^2^+0.6901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                4023
_reflns_number_total             4303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00772B.TXT
_cod_data_source_block           nf-phba
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1548.6(6)
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               7205524