The interplay of coordination, π–π stacking and hydrogen bonding in the supramolecular self-assembly of bis(μ-7-iodo-8-hydroxyquinoline-5-sulfonato-κ^3^<i>N,O</i>:<i>O</i>')bis[triaquanickel(II)] tetrahydrate
Savarimuthu Baskar Raj; Packianathan Thomas Muthiah; Urszula Rychlewska; Beata Warżajtis; Gabriele Bocelli; Rita Oĺla; Acta Crystallographica Section E 59 (2003) m46–m49; doi:10.1107/S160053680202281X

data_2201840
_publ_section_title
;The interplay of coordination, \p--\p stacking and hydrogen bonding in the
 supramolecular self-assembly of
 bis(\m-7-iodo-8-hydroxyquinoline-5-sulfonato-\k^3^<i>N,O</i>:<i>O</i>')bis[triaquanickel(II)]
 tetrahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m46
_journal_page_last               m49
_journal_paper_doi               10.1107/S160053680202281X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C9 H4 I N O6 S)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C18 H20 I2 N2 Ni2 O14 S2, 4 H2 O'
_chemical_formula_structural
'(C9 H4 I N S O4 2-)2, (H2O)6, (NI 2+)2, (H2O)4'
_chemical_formula_sum            'C18 H28 I2 N2 Ni2 O18 S2'
_chemical_formula_weight         995.74
_chemical_name_common            'Nickel-ferron complex'
_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                 100.760(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.053(4)
_cell_length_b                   10.009(2)
_cell_length_c                   13.241(3)
_cell_measurement_reflns_used    10072
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      3.48
_cell_volume                     2871.3(10)
_computing_cell_refinement       'KM-4 CCD Software (Kuma, 1999)'
_computing_data_collection
;
Kuma KM4CCD software (Kuma, 1999)
;
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Kuma KM4CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10398
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.943
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0263
_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^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2405
_reflns_number_total             2539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6220.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               2201840
_cod_database_fobs_code          2201840