Diaquabis(2-iodobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II)
Aydın, Ömür; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) m521–m522; doi:10.1107/S160053681201330X

data_2234472
_publ_section_title
;
 Diaquabis(2-iodobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_journal_coeditor_code           XU5493
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m521
_journal_page_last               m522
_journal_paper_doi               10.1107/S160053681201330X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C7 H4 I O2)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H24 Co I2 N4 O8'
_chemical_formula_sum            'C26 H24 Co I2 N4 O8'
_chemical_formula_weight         833.22
_chemical_name_systematic
;
Diaquabis(2-iodobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9475(2)
_cell_length_b                   19.7551(4)
_cell_length_c                   9.7070(3)
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.44
_cell_volume                     1444.08(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12419
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.604
_refine_diff_density_min         -2.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+14.5190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3378
_reflns_number_total             3618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5493.cif
_cod_data_source_block           I
_cod_original_cell_volume        1444.07(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234472
_cod_database_fobs_code          2234472