A supramolecular ladder in diaqua(μ-8-hydroxy-7-iodoquinoline-5-sulfonato-κ^4^<i>N,O,O</i>',<i>O</i>'')cadmium(II) dihydrate
Savarimuthu Francis; Packianathan Thomas Muthiah; Ray J. Butcher; Acta Crystallographica Section E 60 (2004) m62–m64; doi:10.1107/S1600536803027818

data_2203051
_publ_section_title
;A supramolecular ladder in
 diaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^4^<i>N,O,O</i>',<i>O</i>'')cadmium(II)
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m62
_journal_page_last               m64
_journal_paper_doi               10.1107/S1600536803027818
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C9 H4 I N O4 S) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C9 H8 Cd I N O6 S, 2H2 O'
_chemical_formula_structural     '(Cd 2+), (C9 H4 N I O4 S 2-), 4(H2 O)'
_chemical_formula_sum            'C9 H12 Cd I N O8 S'
_chemical_formula_weight         533.57
_chemical_name_common            'Cadmium ferron tetrahydrate'
_chemical_name_systematic
;
Diaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato)cadmium(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.013(2)
_cell_angle_beta                 74.869(2)
_cell_angle_gamma                85.318(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9220(8)
_cell_length_b                   10.1310(12)
_cell_length_c                   10.9630(13)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.98
_cell_volume                     720.00(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5418
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.210
_refine_diff_density_min         -1.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.122P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2753
_reflns_number_total             3385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6309.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2203051
_cod_database_fobs_code          2203051