Two polymorphs and one hydrate of a molecular salt involving phenazopyridine and salicylic acid
Tao, Qian; Chen, Jia-Mei; Lu, Tong-Bu; CrystEngComm 15 (2013) 7852–; doi:10.1039/c3ce41188e

data_7211064
_publ_section_title
;
 Two polymorphs and one hydrate of a molecular salt involving
 phenazopyridine and salicylic acid
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7852
_journal_paper_doi               10.1039/c3ce41188e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C11 H12 N5, C7 H5 O3'
_chemical_formula_sum            'C18 H17 N5 O3'
_chemical_formula_weight         351.37
_chemical_name_common            phenazopyridine
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7841(2)
_cell_length_b                   9.3170(3)
_cell_length_c                   18.9162(3)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.7855
_cell_measurement_theta_min      2.3360
_cell_volume                     842.36(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3140
_diffrn_reflns_theta_full        70.92
_diffrn_reflns_theta_max         70.92
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8883
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_coef       0.0032(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0896P)^2^+0.0754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                1841
_reflns_number_total             2233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41188e.txt
_cod_data_source_block           tq_5_110618
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7211064