<i>catena</i>-Poly[[[aquatripyridinecobalt(II)]-μ-5-amino-2,4,6-triiodoisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^] pyridine solvate]
Zhang, Yu; Zhao, Jianying; Tang, Guodong; Jiang, Zhengjing; Acta Crystallographica Section E 64 (2008) m1392–m1393; doi:10.1107/S1600536808032017

data_2219990
_publ_section_title
;<i>catena</i>-Poly[[[aquatripyridinecobalt(II)]-\m-5-amino-2,4,6-triiodoisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
 pyridine solvate]
;
_journal_coeditor_code           SI2113
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1392
_journal_page_last               m1393
_journal_paper_doi               10.1107/S1600536808032017
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C8 H 2 I3 N O4) (C5 H5 N)3 (H2 O)] , C5 H5 N'
_chemical_formula_moiety         'C23 H19 Co I3 N4 O5 , C5 H5 N'
_chemical_formula_sum            'C28 H24 Co I3 N5 O5'
_chemical_formula_weight         950.15
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquatripyridinecobalt(II)]-\m-5-amino-2,4,6-
triiodoisophthalato-\k^2^O^1^:O^3^] pyridine solvate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7759(2)
_cell_length_b                   16.9083(4)
_cell_length_c                   19.3380(4)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.99
_cell_measurement_theta_min      4.67
_cell_volume                     3196.45(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.668
_refine_ls_abs_structure_details 'Flack (1983), with 2515 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4577
_reflns_number_total             6038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2113.cif
_cod_data_source_block           I
_cod_database_code               2219990
_cod_database_fobs_code          2219990