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_2006761
_publ_section_title
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 8-Hydroxyquinoline-<i>O</i>-sulfuric Acid and its Monohydrate
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_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_moiety         'C9 H7 N O4 S'
_chemical_formula_sum            'C9 H7 N O4 S'
_chemical_formula_weight         225.22
_chemical_name_common            '8-hydroxyquinoline-O-sulfuric acid'
_chemical_name_systematic        '8-hydroxyquinoline-O-sulfuric 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.38(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.965(4)
_cell_length_b                   9.728(5)
_cell_length_c                   18.168(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     874.9(10)
_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      298(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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2587
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.710(3)
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_method    'flotation in CCl~4~/C~2~H~5~I'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.10
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.068P)^2^+0.43P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         .110
_reflns_number_observed          1364
_reflns_number_total             2279
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1154.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.068P)^2^+0.43P] 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^)+(0.068P)^2^+0.43P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006761