8-Hydroxy-7-nitroquinoline-5-sulfonic Acid Monohydrate
Balasubramanian, T. P.; Thomas Muthiah, P.; Acta Crystallographica Section C 52 (1996) 1017–1019; doi:10.1107/S010827019501170X

data_2004814
_publ_section_title
;
 8-Hydroxy-7-nitroquinoline-5-sulfonic Acid Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1019
_journal_paper_doi               10.1107/S010827019501170X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C9 H6 N2 O6 S, H2 O1'
_chemical_formula_sum            'C9 H8 N2 O7 S'
_chemical_formula_weight         288.23
_chemical_name_systematic
;
7-nitro-8-hydroxyquinoline-5-sulfonic acid monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                86.11(2)
_cell_angle_beta                 66.88(2)
_cell_angle_gamma                65.741(13)
_cell_formula_units_Z            2
_cell_length_a                   7.8849(12)
_cell_length_b                   8.2625(15)
_cell_length_c                   9.975(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     541.5(2)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_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  0.0070
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1975
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment
'H atoms located from difference Fourier, refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0466P)^2^ + 0.1837P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0818
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          1649
_reflns_number_total             1833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1030.cif
_cod_data_source_block           7I8HQ5S93
_cod_database_code               2004814