8-Hydroxyquinoline-<i>O</i>-sulfuric Acid and its Monohydrate
Popek, Tomasz; Lis, Tadeusz; Acta Crystallographica Section C 53 (1997) 1983–1986; doi:10.1107/S0108270197011219

data_2006762
_publ_section_title
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 8-Hydroxyquinoline-<i>O</i>-sulfuric Acid and its Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1983
_journal_page_last               1986
_journal_paper_doi               10.1107/S0108270197011219
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C9 H7 N1 O4 S1, H2 O1'
_chemical_formula_moiety         'C9 H7 N O4 S, H2 O1'
_chemical_formula_sum            'C9 H9 N O5 S'
_chemical_formula_weight         243.23
_chemical_name_common
;
 8-hydroxyquinoline-O-sulfuric acid monohydrate
;
_chemical_name_systematic
;
 8-hydroxyquinoline-O-sulfuric 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                111.60(5)
_cell_angle_beta                 97.05(4)
_cell_angle_gamma                99.53(4)
_cell_formula_units_Z            2
_cell_length_a                   7.572(4)
_cell_length_b                   8.475(4)
_cell_length_c                   8.567(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     493.9(5)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma Diffraction, 1987)'
_computing_data_reduction        'Kuma KM-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4 automatic'
_diffrn_measurement_method       'profile data from \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2873
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        'variation 0.9%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.636(3)
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'flotation in CCl~4~/C~2~H~5~I'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         0.086
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.054P)^2^+0.15P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         .092
_reflns_number_observed          2206
_reflns_number_total             2873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1154.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.054P)^2^+0.15P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.054P)^2^+0.15P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        493.9(4)
_cod_database_code               2006762