Hydrogen-Bonding Patterns in Substituted Oxines. Redetermination of 8-Hydroxy-7-iodoquinoline-5-sulfonic Acid
Balasubramanian, T.; Muthiah, P. T.; Acta Crystallographica Section C 52 (1996) 2072–2073; doi:10.1107/S0108270195010286

data_2005313
_publ_section_title
;
 Hydrogen-Bonding Patterns in Substituted Oxines. Redetermination of
 8-Hydroxy-7-iodoquinoline-5-sulfonic Acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2072
_journal_page_last               2073
_journal_paper_doi               10.1107/S0108270195010286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C9 H6 I N O4 S'
_chemical_formula_weight         351.11
_chemical_name_common            Ferron
_chemical_name_systematic
;
 7-Iodo-8-hydroxyquinoline-5-sulfonic 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
_cell_angle_beta                 108.83(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5704(9)
_cell_length_b                   13.364(2)
_cell_length_c                   8.748(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     1059.0(3)
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1497
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       'Thin needle'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment
;
H-atom coordinates refined with U = 0.05\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         -0.096
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0512P)^2^ + 0.1978P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0743
_refine_ls_wR_factor_obs         0.0689
_reflns_number_observed          1190
_reflns_number_total             1401
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            vj1024.cif
_cod_data_source_block           7I8HQ5S
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H6 I1 N1 O4 S1'
_cod_database_code               2005313