#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224427.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_2224427
loop_
_publ_author_name
'Gao, Zhongjun'
'Li, Fahui'
_publ_section_title
;
 Bis(2,2'-bipyridine-κ²N,N')chloridocobalt(II)
 perchlorate
;
_journal_coeditor_code           RZ2393
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1664
_journal_paper_doi               10.1107/S1600536809049034
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co Cl (C10 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C20 H16 Cl Co N4 +, Cl O4 -'
_chemical_formula_sum            'C20 H16 Cl2 Co N4 O4'
_chemical_formula_weight         506.20
_chemical_name_systematic
;
Bis(2,2'-bipyridine-κ²N,N')chloridocobalt(II) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7725(12)
_cell_length_b                   12.2696(14)
_cell_length_c                   16.333(2)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.776
_cell_measurement_theta_min      2.570
_cell_volume                     2081.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+2.7771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2458
_reflns_number_total             3661
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2393.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      'P 21/n'
_cod_database_code               2224427
_cod_database_fobs_code          2224427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.73259(5) 0.95539(4) 0.86267(3) 0.04181(18) Uani d U 1 . .
N N1 0.7739(3) 0.9517(3) 0.7508(2) 0.0531(9) Uani d . 1 . .
Cl Cl1 0.72296(14) 1.13977(10) 0.86111(8) 0.0720(4) Uani d U 1 . .
Cl Cl2 0.27386(13) 0.89418(10) 0.63357(7) 0.0653(3) Uani d . 1 . .
N N2 0.9032(3) 0.8579(3) 0.8932(2) 0.0504(9) Uani d . 1 . .
N N3 0.6929(3) 0.9438(3) 0.9747(2) 0.0514(9) Uani d . 1 . .
N N4 0.6035(3) 0.8263(3) 0.8383(2) 0.0527(9) Uani d . 1 . .
O O1 0.1665(5) 0.9455(4) 0.5784(3) 0.140(2) Uani d . 1 . .
O O2 0.2326(4) 0.8325(4) 0.6957(2) 0.1056(14) Uani d . 1 . .
O O3 0.3357(5) 0.8273(4) 0.5887(3) 0.143(2) Uani d . 1 . .
O O4 0.3567(6) 0.9733(4) 0.6800(4) 0.163(2) Uani d . 1 . .
C C1 0.7066(5) 1.0065(4) 0.6821(3) 0.0656(13) Uani d . 1 . .
H H1 0.6329 1.0440 0.6851 0.079 Uiso calc R 1 . .
C C2 0.7427(5) 1.0089(4) 0.6077(3) 0.0682(14) Uani d . 1 . .
H H2 0.6939 1.0468 0.5609 0.082 Uiso calc R 1 . .
C C3 0.8520(5) 0.9544(4) 0.6034(3) 0.0691(14) Uani d . 1 . .
H H3 0.8790 0.9562 0.5538 0.083 Uiso calc R 1 . .
C C4 0.9217(5) 0.8970(4) 0.6730(3) 0.0617(12) Uani d . 1 . .
H H4 0.9955 0.8593 0.6708 0.074 Uiso calc R 1 . .
C C5 0.8802(4) 0.8963(3) 0.7466(3) 0.0485(10) Uani d . 1 . .
C C6 0.9463(4) 0.8365(3) 0.8244(3) 0.0472(10) Uani d . 1 . .
C C7 1.0428(5) 0.7611(4) 0.8278(3) 0.0658(13) Uani d . 1 . .
H H7 1.0727 0.7473 0.7804 0.079 Uiso calc R 1 . .
C C8 1.0942(5) 0.7065(4) 0.9037(4) 0.0742(14) Uani d . 1 . .
H H8 1.1589 0.6552 0.9072 0.089 Uiso calc R 1 . .
C C9 1.0505(5) 0.7275(4) 0.9728(3) 0.0674(13) Uani d . 1 . .
H H9 1.0840 0.6909 1.0237 0.081 Uiso calc R 1 . .
C C10 0.9553(4) 0.8044(4) 0.9653(3) 0.0624(12) Uani d . 1 . .
H H10 0.9259 0.8198 1.0127 0.075 Uiso calc R 1 . .
C C11 0.7445(5) 1.0087(4) 1.0417(3) 0.0623(12) Uani d . 1 . .
H H11 0.8073 1.0588 1.0376 0.075 Uiso calc R 1 . .
C C12 0.7073(5) 1.0034(5) 1.1160(3) 0.0689(13) Uani d . 1 . .
H H12 0.7447 1.0487 1.1615 0.083 Uiso calc R 1 . .
C C13 0.6132(5) 0.9294(4) 1.1214(3) 0.0711(15) Uani d . 1 . .
H H13 0.5858 0.9245 1.1707 0.085 Uiso calc R 1 . .
C C14 0.5602(5) 0.8629(4) 1.0530(3) 0.0679(14) Uani d . 1 . .
H H14 0.4959 0.8135 1.0557 0.082 Uiso calc R 1 . .
C C15 0.6028(4) 0.8700(4) 0.9804(3) 0.0526(11) Uani d . 1 . .
C C16 0.5549(4) 0.8017(3) 0.9042(3) 0.0526(11) Uani d . 1 . .
C C17 0.4680(5) 0.7166(4) 0.8981(4) 0.0720(14) Uani d . 1 . .
H H17 0.4344 0.6999 0.9435 0.086 Uiso calc R 1 . .
C C18 0.4323(5) 0.6573(4) 0.8242(4) 0.0835(17) Uani d . 1 . .
H H18 0.3734 0.6006 0.8193 0.100 Uiso calc R 1 . .
C C19 0.4824(5) 0.6808(4) 0.7588(4) 0.0751(15) Uani d . 1 . .
H H19 0.4596 0.6404 0.7089 0.090 Uiso calc R 1 . .
C C20 0.5678(5) 0.7659(4) 0.7675(3) 0.0632(12) Uani d . 1 . .
H H20 0.6022 0.7823 0.7224 0.076 Uiso calc 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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N3 Co1 N1 . . 174.58(14) ?
N3 Co1 N4 . . 79.94(14) ?
N1 Co1 N4 . . 96.21(14) ?
N3 Co1 N2 . . 97.25(13) ?
N1 Co1 N2 . . 79.29(13) ?
N4 Co1 N2 . . 96.25(14) ?
N3 Co1 Cl1 . . 93.53(10) ?
N1 Co1 Cl1 . . 91.89(11) ?
N4 Co1 Cl1 . . 137.20(10) ?
N2 Co1 Cl1 . . 126.54(10) ?
C1 N1 C5 . . 119.2(4) ?
C1 N1 Co1 . . 123.5(3) ?
C5 N1 Co1 . . 117.2(3) ?
O3 Cl2 O4 . . 111.8(4) ?
O3 Cl2 O1 . . 110.8(3) ?
O4 Cl2 O1 . . 109.5(4) ?
O3 Cl2 O2 . . 110.3(3) ?
O4 Cl2 O2 . . 104.9(3) ?
O1 Cl2 O2 . . 109.4(3) ?
C10 N2 C6 . . 118.8(4) ?
C10 N2 Co1 . . 128.0(3) ?
C6 N2 Co1 . . 112.2(3) ?
C15 N3 C11 . . 119.4(4) ?
C15 N3 Co1 . . 116.4(3) ?
C11 N3 Co1 . . 124.1(3) ?
C20 N4 C16 . . 118.7(4) ?
C20 N4 Co1 . . 127.7(3) ?
C16 N4 Co1 . . 113.5(3) ?
N1 C1 C2 . . 122.2(5) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C1 C2 C3 . . 119.0(5) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C3 C4 C5 . . 119.2(5) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 120.8(4) ?
N1 C5 C6 . . 115.4(3) ?
C4 C5 C6 . . 123.8(4) ?
N2 C6 C7 . . 121.2(4) ?
N2 C6 C5 . . 115.2(4) ?
C7 C6 C5 . . 123.6(4) ?
C6 C7 C8 . . 118.5(5) ?
C6 C7 H7 . . 120.8 ?
C8 C7 H7 . . 120.8 ?
C9 C8 C7 . . 120.5(5) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C8 C9 C10 . . 118.0(5) ?
C8 C9 H9 . . 121.0 ?
C10 C9 H9 . . 121.0 ?
N2 C10 C9 . . 123.1(4) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
N3 C11 C12 . . 122.2(5) ?
N3 C11 H11 . . 118.9 ?
C12 C11 H11 . . 118.9 ?
C11 C12 C13 . . 118.6(5) ?
C11 C12 H12 . . 120.7 ?
C13 C12 H12 . . 120.7 ?
C14 C13 C12 . . 119.4(4) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C13 C14 C15 . . 119.8(5) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
N3 C15 C14 . . 120.6(4) ?
N3 C15 C16 . . 114.8(4) ?
C14 C15 C16 . . 124.5(4) ?
N4 C16 C17 . . 120.5(5) ?
N4 C16 C15 . . 115.0(4) ?
C17 C16 C15 . . 124.5(4) ?
C18 C17 C16 . . 119.3(5) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C19 C18 C17 . . 120.2(5) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 118.5(5) ?
C18 C19 H19 . . 120.7 ?
C20 C19 H19 . . 120.7 ?
N4 C20 C19 . . 122.7(5) ?
N4 C20 H20 . . 118.6 ?
C19 C20 H20 . . 118.6 ?
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
Co1 N3 . 1.992(3) y
Co1 N1 . 1.992(3) y
Co1 N4 . 2.075(4) y
Co1 N2 . 2.138(3) y
Co1 Cl1 . 2.2645(13) y
N1 C1 . 1.344(6) ?
N1 C5 . 1.349(5) ?
Cl2 O3 . 1.383(4) ?
Cl2 O4 . 1.399(5) ?
Cl2 O1 . 1.412(4) ?
Cl2 O2 . 1.428(4) ?
N2 C10 . 1.335(5) ?
N2 C6 . 1.351(5) ?
N3 C15 . 1.348(5) ?
N3 C11 . 1.349(6) ?
N4 C20 . 1.342(5) ?
N4 C16 . 1.350(5) ?
C1 C2 . 1.370(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.372(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.388(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.476(6) ?
C6 C7 . 1.381(6) ?
C7 C8 . 1.388(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.358(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.375(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.381(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.379(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.382(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.475(6) ?
C16 C17 . 1.388(6) ?
C17 C18 . 1.374(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.351(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.373(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 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
C3 H3 O1 3_676 0.93 2.41 3.170(6) 139.2
C4 H4 O2 1_655 0.93 2.50 3.365(6) 155.1
C10 H10 O3 4_676 0.93 2.53 3.116(6) 121.6
C11 H11 Cg1 3_777 0.93 2.85 3.709(6) 155
