<i>catena</i>-Poly[[aqua(2-iodobenzoato-κ<i>O</i>)cobalt(II)]-μ-aqua-μ-2-iodobenzoato-κ^2^<i>O</i>:<i>O</i>']
Aydın, Ömür; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) m601–m602; doi:10.1107/S1600536812015115

data_2234848
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(2-iodobenzoato-\k<i>O</i>)cobalt(II)]-\m-aqua-\m-2-iodobenzoato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           XU5504
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_page_last               m602
_journal_paper_doi               10.1107/S1600536812015115
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C7 H4 I O2)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H12 Co I2 O6'
_chemical_formula_sum            'C14 H12 Co I2 O6'
_chemical_formula_weight         588.97
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(2-iodobenzoato-\k<i>O</i>)cobalt(II)]-
\m-aqua-\m-2-iodobenzoato-\k^2^<i>O</i>:<i>O</i>']
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5051(3)
_cell_length_b                   10.5639(4)
_cell_length_c                   21.6723(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.69
_cell_volume                     1718.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30167
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.028
_refine_ls_abs_structure_details 'Flack (1983), 1835 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+2.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4300
_reflns_number_total             4313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5504.cif
_cod_data_source_block           I
_cod_database_code               2234848
_cod_database_fobs_code          2234848