Interplay of hydrogen bonding and coordination modes in diaquabis(8-hydroxy-7-iodoquinoline-5-sulfonato)calcium(II) monohydrate
Savarimuthu Francis; Packianathan Thomas Muthiah; Rychlewska, Urszula; Warżajtis, Beata; Acta Crystallographica Section E 59 (2003) m1160–m1163; doi:10.1107/S1600536803024000

data_2202970
_publ_section_title
;
 Interplay of hydrogen bonding and coordination modes in
 diaquabis(8-hydroxy-7-iodoquinoline-5-sulfonato)calcium(II)
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1160
_journal_page_last               m1163
_journal_paper_doi               10.1107/S1600536803024000
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ca (C9 H5 I N O4 S)2 (H2 O)2] H2 O'
_chemical_formula_moiety         'C18 H14 Ca I2 N2 O10 S2, H2O'
_chemical_formula_structural     '(Ca 2+), (C9 H5 I N O4 S 2-)2, 3(H2O)'
_chemical_formula_sum            'C18 H16 Ca I2 N2 O11 S2'
_chemical_formula_weight         794.35
_chemical_name_common            'Calcium ferron trihydrate'
_chemical_name_systematic
;
Diaquabis(\m-8-hydroxy-7-iodoquinoline-5-sulfonato)calcium(II)
monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.326(4)
_cell_length_b                   6.9580(10)
_cell_length_c                   19.219(4)
_cell_measurement_reflns_used    10575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      3.14
_cell_volume                     2417.7(10)
_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    'PLATON (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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26674
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.7598P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                4526
_reflns_number_total             4771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6190.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2417.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202970