The dimer bis(μ-8-hydroxy-7-iodoquinoline-5-sulfonato-κ^3^<i>N,O</i>:<i>O</i>')bis[triaquamagnesium(II)] tetrahydrate
Savarimuthu Francis; Packianathan Thomas Muthiah; Rychlewska, Urszula; Warżajtis, Beata; Acta Crystallographica Section E 60 (2004) m137–m139; doi:10.1107/S1600536803029453

data_2203162
_publ_section_title
;The dimer
 bis(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^3^<i>N,O</i>:<i>O</i>')bis[triaquamagnesium(II)]
 tetrahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_page_last               m139
_journal_paper_doi               10.1107/S1600536803029453
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mg2 (C9 H4 I N O4 S)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C18 H20 I2 Mg2 N2 O14 S2, 4H2 O'
_chemical_formula_structural     '(Mg 2+)2, (C9 H4 N O4 I S 2-)2, 10(H2 O)'
_chemical_formula_sum            'C18 H28 I2 Mg2 N2 O18 S2'
_chemical_formula_weight         926.98
_chemical_name_common            'Magnesium ferron pentahydrate'
_chemical_name_systematic
;
bis(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-
\k^3^N,O:O')bis[triaquamagnesium(II)] tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.584(5)
_cell_length_b                   10.026(2)
_cell_length_c                   13.401(3)
_cell_measurement_reflns_used    13536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      4.22
_cell_volume                     2965.1(12)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 1999)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Kuma KM-4 CCD \k-geometry
;
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16426
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+3.8372P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                2605
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6319.cif
_cod_data_source_block           I
_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      'C 2/c'
_cod_database_code               2203162
_cod_database_fobs_code          2203162