#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/09/2210916.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_2210916
loop_
_publ_author_name
'Ivaniková, Radoslava'
'Svoboda, Ingrid'
'Mašlejová, Anna'
'Papánková, Blažena'
'Fuess, Hartmut'
_publ_section_title
;Bis(2,2'-bipyridine-κ²N,N')(nitrato-κ²O,O')cobalt(II)
 iodide tetrahydrate
;
_journal_coeditor_code           CF2049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3024
_journal_page_last               m3025
_journal_paper_doi               10.1107/S1600536806043169
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (N O3) (C10 H8 N2)2] I , 4 H2 O'
_chemical_formula_moiety         'C20 H16 Co N5 O3 + , I - , 4 H2 O'
_chemical_formula_sum            'C20 H24 Co I N5 O7'
_chemical_formula_weight         632.27
_chemical_name_systematic
;Bis(2,2'-bipyridine-κ²N,N')(nitrato-κ²O,O')cobalt(II) iodide
 tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.564(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9530(10)
_cell_length_b                   15.6000(10)
_cell_length_c                   14.4220(10)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.38
_cell_volume                     2385.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia,1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method       ω
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7864
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.622
_refine_diff_density_min         -2.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0666
_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)+(0.1268P)²+14.593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                1948
_reflns_number_total             2414
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf2049.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      'C 2/c'
_cod_database_code               2210916
_cod_database_fobs_code          2210916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C C1 -0.2487(5) 0.5595(4) 0.1318(4) 0.0410(13) Uani d . 1
H H1 -0.2577 0.5934 0.1827 0.049 Uiso calc R 1
C C2 -0.3441(6) 0.5588(4) 0.0482(5) 0.0465(14) Uani d . 1
H H2 -0.4160 0.5921 0.0427 0.056 Uiso calc R 1
C C3 -0.3312(6) 0.5080(4) -0.0271(5) 0.0479(15) Uani d . 1
H H3 -0.3939 0.5069 -0.0842 0.058 Uiso calc R 1
C C4 -0.2234(6) 0.4587(4) -0.0164(4) 0.0424(13) Uani d . 1
H H4 -0.2131 0.4240 -0.0663 0.051 Uiso calc R 1
C C5 -0.1318(5) 0.4615(3) 0.0685(4) 0.0325(11) Uani d . 1
C C6 -0.0142(5) 0.4126(3) 0.0897(4) 0.0327(11) Uani d . 1
C C7 0.0154(7) 0.3524(4) 0.0282(5) 0.0444(14) Uani d . 1
H H7 -0.0398 0.3415 -0.0311 0.053 Uiso calc R 1
C C8 0.1287(7) 0.3088(5) 0.0566(5) 0.0532(16) Uani d . 1
H H8 0.1504 0.2680 0.0166 0.064 Uiso calc R 1
C C9 0.2087(7) 0.3264(5) 0.1442(6) 0.0553(17) Uani d . 1
H H9 0.2855 0.2979 0.1640 0.066 Uiso calc R 1
C C10 0.1734(6) 0.3873(4) 0.2029(5) 0.0457(14) Uani d . 1
H H10 0.2274 0.3992 0.2624 0.055 Uiso calc R 1
Co Co1 0.0000 0.51422(6) 0.2500 0.0291(3) Uani d S 1
I I1 0.5000 0.65430(7) 0.2500 0.0795(4) Uani d S 1
N N1 -0.1438(4) 0.5127(3) 0.1415(3) 0.0326(9) Uani d . 1
N N2 0.0637(4) 0.4292(3) 0.1759(3) 0.0342(10) Uani d . 1
N N3 0.0000 0.6619(5) 0.2500 0.080(4) Uani d S 1
O O1 0.0580(4) 0.6134(3) 0.1990(3) 0.0505(11) Uani d . 1
O O2 0.0000 0.7411(5) 0.2500 0.122(5) Uani d S 1
O O3 0.0562(14) 0.8409(7) 0.1209(11) 0.160(5) Uani d . 1
O O4 0.2447(11) 0.7623(6) 0.0950(8) 0.181(6) Uani d . 1
H H1W 0.1242 0.8096 0.1186 0.271 Uiso d R 1
H H2W 0.0212 0.8136 0.1580 0.271 Uiso d R 1
H H4W 0.2410 0.7594 0.0373 0.271 Uiso d R 1
H H3W 0.3043 0.7325 0.1231 0.271 Uiso d R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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
N1 C1 C2 . . 121.8(6)
N1 C1 H1 . . 119.1
C2 C1 H1 . . 119.1
C3 C2 C1 . . 119.1(6)
C3 C2 H2 . . 120.4
C1 C2 H2 . . 120.4
C2 C3 C4 . . 119.0(5)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C5 C4 C3 . . 119.5(6)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
N1 C5 C4 . . 121.3(5)
N1 C5 C6 . . 113.4(4)
C4 C5 C6 . . 125.2(5)
N2 C6 C7 . . 121.8(5)
N2 C6 C5 . . 114.4(5)
C7 C6 C5 . . 123.8(5)
C8 C7 C6 . . 118.7(6)
C8 C7 H7 . . 120.6
C6 C7 H7 . . 120.6
C9 C8 C7 . . 119.5(6)
C9 C8 H8 . . 120.3
C7 C8 H8 . . 120.3
C8 C9 C10 . . 119.1(6)
C8 C9 H9 . . 120.5
C10 C9 H9 . . 120.5
N2 C10 C9 . . 121.6(6)
N2 C10 H10 . . 119.2
C9 C10 H10 . . 119.2
O1 Co1 O1 . 2 70.1(3)
O1 Co1 N1 . . 88.89(18)
O1 Co1 N1 2 . 92.30(19)
O1 Co1 N1 . 2 92.30(19)
O1 Co1 N1 2 2 88.89(19)
N1 Co1 N1 . 2 178.5(3)
O1 Co1 N2 . 2 167.6(2)
O1 Co1 N2 2 2 98.2(2)
N1 Co1 N2 . 2 96.05(19)
N1 Co1 N2 2 2 82.95(19)
O1 Co1 N2 . . 98.2(2)
O1 Co1 N2 2 . 167.6(2)
N1 Co1 N2 . . 82.95(19)
N1 Co1 N2 2 . 96.05(19)
N2 Co1 N2 2 . 93.7(3)
O1 Co1 N3 . . 35.06(16)
O1 Co1 N3 2 . 35.06(16)
N1 Co1 N3 . . 90.73(13)
N1 Co1 N3 2 . 90.73(13)
N2 Co1 N3 2 . 133.13(13)
N2 Co1 N3 . . 133.13(13)
C1 N1 C5 . . 119.3(5)
C1 N1 Co1 . . 125.8(4)
C5 N1 Co1 . . 114.9(3)
C10 N2 C6 . . 119.3(5)
C10 N2 Co1 . . 126.5(4)
C6 N2 Co1 . . 114.2(4)
O2 N3 O1 . . 124.8(4)
O2 N3 O1 . 2 124.8(4)
O1 N3 O1 . 2 110.3(7)
O2 N3 Co1 . . 180.0000(10)
O1 N3 Co1 . . 55.2(4)
O1 N3 Co1 2 . 55.2(4)
N3 O1 Co1 . . 89.8(4)
H1W O3 H2W . . 105.0
H4W O4 H3W . . 107.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.339(7) ?
C1 C2 . 1.383(8) ?
C1 H1 . 0.930 ?
C2 C3 . 1.379(10) ?
C2 H2 . 0.930 ?
C3 C4 . 1.385(9) ?
C3 H3 . 0.930 ?
C4 C5 . 1.375(8) ?
C4 H4 . 0.930 ?
C5 N1 . 1.354(7) ?
C5 C6 . 1.462(7) ?
C6 N2 . 1.345(7) ?
C6 C7 . 1.385(8) ?
C7 C8 . 1.383(10) ?
C7 H7 . 0.930 ?
C8 C9 . 1.372(11) ?
C8 H8 . 0.930 ?
C9 C10 . 1.392(10) ?
C9 H9 . 0.930 ?
C10 N2 . 1.337(7) ?
C10 H10 . 0.930 ?
Co1 O1 . 1.891(4) y
Co1 O1 2 1.891(4) ?
Co1 N1 . 1.920(4) y
Co1 N1 2 1.920(4) ?
Co1 N2 2 1.939(5) y
Co1 N2 . 1.939(5) ?
Co1 N3 . 2.304(9) ?
N3 O2 . 1.235(11) ?
N3 O1 . 1.323(7) ?
N3 O1 2 1.323(7) ?
O3 H1W . 0.8983 ?
O3 H2W . 0.8484 ?
O4 H4W . 0.8248 ?
O4 H3W . 0.8214 ?
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
O3 H1W O4 . 0.90 1.62 2.51(2) 168.9
O3 H2W O2 . 0.85 1.80 2.617(16) 160.5
O4 H4W O4 7_565 0.82 1.98 2.80(3) 170.3
O4 H3W I1 . 0.82 2.73 3.537(9) 167.6
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_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . 0.4(10)
C1 C2 C3 C4 . . 0.5(9)
C2 C3 C4 C5 . . -0.2(9)
C3 C4 C5 N1 . . -1.1(9)
C3 C4 C5 C6 . . 179.6(5)
N1 C5 C6 N2 . . -2.6(6)
C4 C5 C6 N2 . . 176.8(5)
N1 C5 C6 C7 . . 176.0(5)
C4 C5 C6 C7 . . -4.6(9)
N2 C6 C7 C8 . . -0.4(9)
C5 C6 C7 C8 . . -178.8(6)
C6 C7 C8 C9 . . -0.3(11)
C7 C8 C9 C10 . . 0.5(11)
C8 C9 C10 N2 . . -0.2(11)
C2 C1 N1 C5 . . -1.7(8)
C2 C1 N1 Co1 . . 175.3(5)
C4 C5 N1 C1 . . 2.0(8)
C6 C5 N1 C1 . . -178.6(5)
C4 C5 N1 Co1 . . -175.3(4)
C6 C5 N1 Co1 . . 4.1(6)
O1 Co1 N1 C1 . . -82.0(5)
O1 Co1 N1 C1 2 . -12.0(5)
N1 Co1 N1 C1 2 . 133.0(5)
N2 Co1 N1 C1 2 . 86.5(5)
N2 Co1 N1 C1 . . 179.6(5)
N3 Co1 N1 C1 . . -47.0(5)
O1 Co1 N1 C5 . . 95.1(4)
O1 Co1 N1 C5 2 . 165.1(4)
N1 Co1 N1 C5 2 . -49.9(4)
N2 Co1 N1 C5 2 . -96.4(4)
N2 Co1 N1 C5 . . -3.3(4)
N3 Co1 N1 C5 . . 130.1(3)
C9 C10 N2 C6 . . -0.5(9)
C9 C10 N2 Co1 . . 179.0(5)
C7 C6 N2 C10 . . 0.7(8)
C5 C6 N2 C10 . . 179.3(5)
C7 C6 N2 Co1 . . -178.8(4)
C5 C6 N2 Co1 . . -0.2(6)
O1 Co1 N2 C10 . . 94.6(5)
O1 Co1 N2 C10 2 . 114.3(9)
N1 Co1 N2 C10 . . -177.6(5)
N1 Co1 N2 C10 2 . 1.3(5)
N2 Co1 N2 C10 2 . -82.0(5)
N3 Co1 N2 C10 . . 98.0(5)
O1 Co1 N2 C6 . . -86.0(4)
O1 Co1 N2 C6 2 . -66.3(10)
N1 Co1 N2 C6 . . 1.9(4)
N1 Co1 N2 C6 2 . -179.2(4)
N2 Co1 N2 C6 2 . 97.5(4)
N3 Co1 N2 C6 . . -82.5(4)
O1 Co1 N3 O1 2 . 180.0
N1 Co1 N3 O1 . . -87.0(3)
N1 Co1 N3 O1 2 . 93.0(3)
N2 Co1 N3 O1 2 . 174.0(3)
N2 Co1 N3 O1 . . -6.0(3)
O1 Co1 N3 O1 . 2 180.0
N1 Co1 N3 O1 . 2 93.0(3)
N1 Co1 N3 O1 2 2 -87.0(3)
N2 Co1 N3 O1 2 2 -6.0(3)
N2 Co1 N3 O1 . 2 174.0(3)
O2 N3 O1 Co1 . . 180.0
O1 N3 O1 Co1 2 . 0.0
O1 Co1 O1 N3 2 . 0.0
N1 Co1 O1 N3 . . 92.9(2)
N1 Co1 O1 N3 2 . -88.0(2)
N2 Co1 O1 N3 2 . -20.8(10)
N2 Co1 O1 N3 . . 175.6(2)
