#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/44/2234472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234472
loop_
_publ_author_name
'Aydın, Ömür'
'Çaylak Delibaş, Nagihan'
'Necefoğlu, Hacali'
'Hökelek, Tuncer'
_publ_section_title
;
 Diaquabis(2-iodobenzoato-κO)bis(nicotinamide-κN¹)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-κO)bis(nicotinamide-κN¹)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       'φ and ω 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/[σ²(Fo²)+(0.0244P)²+14.5190P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
I I1 0.12711(5) 0.234042(17) 0.36675(4) 0.01979(11) Uani d . 1 1
Co Co1 0.0000 0.5000 0.0000 0.00988(19) Uani d S 1 2
O O1 0.1064(5) 0.37344(19) 0.2233(4) 0.0159(7) Uani d . 1 1
O O2 -0.1200(5) 0.41184(18) 0.0387(4) 0.0133(7) Uani d . 1 1
O O3 0.4451(5) 0.4942(2) -0.3249(4) 0.0209(8) Uani d . 1 1
O O4 0.2604(5) 0.45921(18) 0.0942(4) 0.0143(7) Uani d D 1 1
H H41 0.340(7) 0.482(3) 0.158(5) 0.03(2) Uiso d D 1 1
H H42 0.232(9) 0.426(2) 0.140(6) 0.023(17) Uiso d D 1 1
N N1 0.0033(6) 0.4599(2) -0.2032(4) 0.0123(8) Uani d . 1 1
N N2 0.3548(6) 0.4252(3) -0.5189(5) 0.0189(9) Uani d D 1 1
H H21 0.277(7) 0.401(3) -0.582(6) 0.022(17) Uiso d D 1 1
H H22 0.443(7) 0.439(4) -0.544(8) 0.03(2) Uiso d D 1 1
C C1 -0.0541(7) 0.3739(2) 0.1473(5) 0.0123(9) Uani d . 1 1
C C2 -0.1818(6) 0.3282(2) 0.1896(5) 0.0120(9) Uani d . 1 1
C C3 -0.1334(7) 0.2707(3) 0.2769(5) 0.0137(9) Uani d . 1 1
C C4 -0.2597(7) 0.2321(3) 0.3134(6) 0.0179(10) Uani d . 1 1
H H4 -0.2259 0.1933 0.3696 0.022 Uiso calc R 1 1
C C5 -0.4357(8) 0.2521(3) 0.2652(6) 0.0224(11) Uani d . 1 1
H H5 -0.5203 0.2264 0.2893 0.027 Uiso calc R 1 1
C C6 -0.4873(7) 0.3098(3) 0.1819(6) 0.0196(10) Uani d . 1 1
H H6 -0.6053 0.3237 0.1519 0.024 Uiso calc R 1 1
C C7 -0.3609(7) 0.3466(3) 0.1436(5) 0.0154(10) Uani d . 1 1
H H7 -0.3963 0.3848 0.0855 0.019 Uiso calc R 1 1
C C8 0.1496(7) 0.4667(2) -0.2414(5) 0.0133(9) Uani d . 1 1
H H8 0.2449 0.4905 -0.1795 0.016 Uiso calc R 1 1
C C9 0.1669(7) 0.4400(2) -0.3686(5) 0.0125(9) Uani d . 1 1
C C10 0.0245(7) 0.4041(3) -0.4594(5) 0.0149(9) Uani d . 1 1
H H10 0.0312 0.3854 -0.5454 0.018 Uiso calc R 1 1
C C11 -0.1281(7) 0.3965(3) -0.4207(5) 0.0164(10) Uani d . 1 1
H H11 -0.2246 0.3722 -0.4797 0.020 Uiso calc R 1 1
C C12 -0.1345(7) 0.4255(3) -0.2930(5) 0.0157(10) Uani d . 1 1
H H12 -0.2378 0.4211 -0.2682 0.019 Uiso calc R 1 1
C C13 0.3344(7) 0.4547(3) -0.4023(5) 0.0143(9) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Co1 O2 3_565 . 180.0
O2 Co1 N1 . . 89.86(14)
O2 Co1 N1 3_565 . 90.14(14)
O2 Co1 N1 . 3_565 90.14(14)
O2 Co1 N1 3_565 3_565 89.86(14)
N1 Co1 N1 3_565 . 180.0
O2 Co1 O4 . . 92.53(14)
O2 Co1 O4 3_565 . 87.47(14)
O2 Co1 O4 . 3_565 87.47(14)
O2 Co1 O4 3_565 3_565 92.53(14)
O4 Co1 O4 3_565 . 180.00(18)
N1 Co1 O4 . . 87.66(15)
N1 Co1 O4 3_565 . 92.34(15)
N1 Co1 O4 . 3_565 92.34(15)
N1 Co1 O4 3_565 3_565 87.66(15)
C1 O2 Co1 . . 123.9(3)
Co1 O4 H41 . . 120(5)
Co1 O4 H42 . . 98(5)
H42 O4 H41 . . 106(4)
C8 N1 Co1 . . 119.2(3)
C8 N1 C12 . . 118.2(4)
C12 N1 Co1 . . 122.6(3)
C13 N2 H21 . . 126(5)
C13 N2 H22 . . 116(5)
H21 N2 H22 . . 116(7)
O1 C1 O2 . . 124.6(5)
O1 C1 C2 . . 118.8(4)
O2 C1 C2 . . 116.5(4)
C3 C2 C1 . . 125.0(4)
C3 C2 C7 . . 117.4(5)
C7 C2 C1 . . 117.5(4)
C2 C3 I1 . . 125.1(4)
C4 C3 I1 . . 113.6(4)
C4 C3 C2 . . 121.3(5)
C3 C4 H4 . . 120.3
C5 C4 C3 . . 119.4(5)
C5 C4 H4 . . 120.3
C4 C5 H5 . . 119.6
C6 C5 C4 . . 120.8(5)
C6 C5 H5 . . 119.6
C5 C6 C7 . . 119.0(5)
C5 C6 H6 . . 120.5
C7 C6 H6 . . 120.5
C2 C7 H7 . . 119.0
C6 C7 C2 . . 122.1(5)
C6 C7 H7 . . 119.0
N1 C8 C9 . . 123.4(5)
N1 C8 H8 . . 118.3
C9 C8 H8 . . 118.3
C8 C9 C13 . . 117.9(4)
C10 C9 C8 . . 117.8(5)
C10 C9 C13 . . 124.2(4)
C9 C10 C11 . . 119.3(5)
C9 C10 H10 . . 120.3
C11 C10 H10 . . 120.3
C10 C11 H11 . . 120.5
C12 C11 C10 . . 118.9(5)
C12 C11 H11 . . 120.5
N1 C12 C11 . . 122.3(5)
N1 C12 H12 . . 118.8
C11 C12 H12 . . 118.8
O3 C13 N2 . . 122.6(5)
O3 C13 C9 . . 120.0(4)
N2 C13 C9 . . 117.4(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 C3 . 2.102(5)
Co1 O2 . 2.077(3)
Co1 O2 3_565 2.077(3)
Co1 O4 . 2.135(4)
Co1 O4 3_565 2.135(4)
Co1 N1 . 2.134(4)
Co1 N1 3_565 2.134(4)
O1 C1 . 1.253(6)
O2 C1 . 1.263(6)
O3 C13 . 1.235(6)
O4 H41 . 0.855(18)
O4 H42 . 0.86(2)
N1 C8 . 1.335(7)
N1 C12 . 1.345(6)
N2 C13 . 1.328(6)
N2 H21 . 0.86(2)
N2 H22 . 0.86(2)
C2 C1 . 1.510(7)
C2 C3 . 1.396(7)
C2 C7 . 1.397(7)
C3 C4 . 1.393(7)
C4 H4 . 0.9300
C5 C4 . 1.383(8)
C5 C6 . 1.383(8)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 C6 . 1.384(7)
C7 H7 . 0.9300
C8 C9 . 1.390(6)
C8 H8 . 0.9300
C9 C13 . 1.497(7)
C10 C9 . 1.386(7)
C10 C11 . 1.389(7)
C10 H10 . 0.9300
C11 C12 . 1.381(7)
C11 H11 . 0.9300
C12 H12 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H21 O1 1_554 0.86(6) 2.02(6) 2.837(6) 158(5) yes
N2 H22 O3 3_664 0.86(6) 2.21(7) 2.984(7) 151(7) yes
O4 H41 O3 3_665 0.86(5) 2.00(5) 2.827(5) 162(5) yes
O4 H42 O1 . 0.86(5) 1.80(6) 2.631(5) 161(7) yes
C10 H10 O1 1_554 0.93 2.51 3.400(6) 160 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 Co1 O2 C1 . 121.0(4)
N1 Co1 O2 C1 3_565 -59.0(4)
O4 Co1 O2 C1 . 33.4(4)
O4 Co1 O2 C1 3_565 -146.6(4)
O2 Co1 N1 C8 . -135.9(4)
O2 Co1 N1 C8 3_565 44.1(4)
O2 Co1 N1 C12 . 41.5(4)
O2 Co1 N1 C12 3_565 -138.5(4)
O4 Co1 N1 C8 . -43.3(4)
O4 Co1 N1 C8 3_565 136.7(4)
O4 Co1 N1 C12 . 134.1(4)
O4 Co1 N1 C12 3_565 -45.9(4)
Co1 O2 C1 O1 . -19.5(7)
Co1 O2 C1 C2 . 158.0(3)
Co1 N1 C8 C9 . 177.4(4)
C12 N1 C8 C9 . -0.2(7)
Co1 N1 C12 C11 . -176.4(4)
C8 N1 C12 C11 . 1.1(7)
C3 C2 C1 O1 . -21.1(7)
C3 C2 C1 O2 . 161.2(5)
C7 C2 C1 O1 . 155.8(5)
C7 C2 C1 O2 . -21.9(6)
C1 C2 C3 I1 . -0.8(7)
C1 C2 C3 C4 . 178.6(5)
C7 C2 C3 I1 . -177.7(3)
C7 C2 C3 C4 . 1.7(7)
C1 C2 C7 C6 . -177.2(5)
C3 C2 C7 C6 . -0.1(7)
I1 C3 C4 C5 . 177.8(4)
C2 C3 C4 C5 . -1.6(8)
C6 C5 C4 C3 . -0.1(8)
C4 C5 C6 C7 . 1.7(8)
C2 C7 C6 C5 . -1.6(8)
N1 C8 C9 C10 . -0.4(7)
N1 C8 C9 C13 . 176.6(4)
C8 C9 C13 O3 . -6.2(7)
C8 C9 C13 N2 . 175.6(5)
C10 C9 C13 O3 . 170.7(5)
C10 C9 C13 N2 . -7.6(8)
C11 C10 C9 C8 . 0.2(7)
C11 C10 C9 C13 . -176.7(5)
C9 C10 C11 C12 . 0.6(8)
C10 C11 C12 N1 . -1.3(8)
