Polymeric diaqua(μ-8-hydroxy-7-iodoquinoline-5-sulfonato-κ^4^<i>N,O,O</i>',<i>O</i>'')copper(II) tetrahydrate
Savarimuthu Francis; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 59 (2003) m1157–m1159; doi:10.1107/S1600536803024589

data_2202595
_publ_section_title
;Polymeric
 diaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^4^<i>N,O,O</i>',<i>O</i>'')copper(II)
 tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1157
_journal_page_last               m1159
_journal_paper_doi               10.1107/S1600536803024589
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C9 H4 I N O4 S) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C9 H8 Cu I N O6 S, 4H2 O'
_chemical_formula_structural     '(Cu 2+, C9 H4 I N O4 S 2-, 6H 2O'
_chemical_formula_sum            'C9 H16 Cu I N O10 S'
_chemical_formula_weight         520.75
_chemical_name_common            'copper ferron hexahydrate'
_chemical_name_systematic
;
diaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^4^N,O,O',O'')copper(II)
tetrahydrate
;
_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                 96.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.321(2)
_cell_length_b                   9.682(3)
_cell_length_c                   22.817(3)
_cell_measurement_reflns_used    14839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      1.80
_cell_volume                     1606.8(7)
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART with CCD'
_diffrn_measurement_method       \w-2\q
_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  0.1429
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14839
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Thin-Plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0391P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2847
_reflns_number_total             3625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6246.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      'P 21/c'
_cod_database_code               2202595
_cod_database_fobs_code          2202595