Bis(μ-8-hydroxy-7-iodoquinoline-5-sulfonato-κ^3^<i>N,O</i>:<i>O</i>')bis[triaquazinc(II)] tetrahydrate
Savarimuthu Francis; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 59 (2003) m87–m90; doi:10.1107/S1600536803001922

data_2202109
_publ_section_title
;Bis(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^3^<i>N,O</i>:<i>O</i>')bis[triaquazinc(II)]
 tetrahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m87
_journal_page_last               m90
_journal_paper_doi               10.1107/S1600536803001922
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn2 (C9 H4 I N O4 S)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C18 H20 I2 N2 O14 S2 Zn2, 4(H2 O)'
_chemical_formula_structural     '(Zn2+)2, (C9 H4 I N O4 S)2, 10(H2 O)'
_chemical_formula_sum            'C18 H28 I2 N2 O18 S2 Zn2'
_chemical_formula_weight         1009.14
_chemical_name_common            'Zinc ferron pentahydrate'
_chemical_name_systematic
;
\m-7-iodo-8-hydroxyquinoline-5-sulfonato-\k^3^N,O:O')bis[triaquazinc(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                 102.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.278(4)
_cell_length_b                   10.076(3)
_cell_length_c                   13.496(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.1
_cell_volume                     2960.1(12)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'FEBO (Belleti, 1996)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  PLATON97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4484
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0239P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2975
_reflns_number_total             4326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6211.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:

'_diffrn_ambient_temperature' value '293(2)K' was changed to '293(2)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293(2)K' was changed to '293(2)'
- the value should be numeric and without a unit
designator.

'_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               2202109
_cod_database_fobs_code          2202109