#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/74/2237483.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_2237483
loop_
_publ_author_name
'Li, Bin'
_publ_section_title
;
 Diaquabis{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN¹}cobalt(II)
;
_journal_coeditor_code           HB7033
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_paper_doi               10.1107/S1600536813003243
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C18 H12 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H28 Co N10 O2'
_chemical_formula_sum            'C36 H28 Co N10 O2'
_chemical_formula_weight         691.61
_chemical_name_systematic
Diaquabis{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-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                 101.1580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2407(17)
_cell_length_b                   11.9355(16)
_cell_length_c                   9.8644(13)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.32
_cell_volume                     1529.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+1.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                2227
_reflns_number_total             2703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb7033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237483
_cod_database_fobs_code          2237483
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
C C1 0.3746(2) 0.2081(2) -0.1267(3) 0.0338(7) Uani d . 1 1
H H1 0.3430 0.1589 -0.1950 0.041 Uiso calc R 1 1
C C2 0.3481(2) 0.3190(3) -0.1381(3) 0.0399(7) Uani d . 1 1
H H2 0.2998 0.3446 -0.2131 0.048 Uiso calc R 1 1
C C3 0.3941(3) 0.3920(3) -0.0371(3) 0.0417(8) Uani d . 1 1
H H3 0.3774 0.4677 -0.0429 0.050 Uiso calc R 1 1
C C4 0.4652(2) 0.3519(2) 0.0731(3) 0.0364(7) Uani d . 1 1
H H4 0.4965 0.3999 0.1430 0.044 Uiso calc R 1 1
C C5 0.4892(2) 0.2395(2) 0.0780(3) 0.0269(6) Uani d . 1 1
C C6 0.5661(2) 0.1858(2) 0.1853(3) 0.0272(6) Uani d . 1 1
C C7 0.6826(2) 0.1420(2) 0.3514(3) 0.0297(6) Uani d . 1 1
C C8 0.7641(2) 0.1417(3) 0.4764(3) 0.0338(7) Uani d . 1 1
C C9 0.7837(2) 0.2303(3) 0.5675(3) 0.0433(8) Uani d . 1 1
H H9 0.7434 0.2946 0.5518 0.052 Uiso calc R 1 1
C C10 0.8626(3) 0.2249(3) 0.6818(3) 0.0478(9) Uani d . 1 1
H H10 0.8741 0.2858 0.7416 0.057 Uiso calc R 1 1
C C11 0.9247(2) 0.1313(3) 0.7094(3) 0.0421(8) Uani d . 1 1
C C12 0.9022(3) 0.0412(3) 0.6208(4) 0.0563(10) Uani d . 1 1
H H12 0.9412 -0.0238 0.6380 0.068 Uiso calc R 1 1
C C13 0.8234(3) 0.0457(3) 0.5078(4) 0.0522(9) Uani d . 1 1
H H13 0.8095 -0.0169 0.4510 0.063 Uiso calc R 1 1
C C14 1.0128(2) 0.1248(3) 0.8284(3) 0.0467(8) Uani d . 1 1
C C15 1.0235(4) 0.1889(6) 0.9427(5) 0.112(2) Uani d . 1 1
H H15 0.9742 0.2425 0.9511 0.134 Uiso calc R 1 1
C C16 1.1092(4) 0.1743(7) 1.0485(5) 0.120(3) Uani d . 1 1
H H16 1.1146 0.2213 1.1248 0.144 Uiso calc R 1 1
C C17 1.1763(4) 0.0477(5) 0.9319(5) 0.0846(15) Uani d . 1 1
H H17 1.2307 0.0008 0.9225 0.102 Uiso calc R 1 1
C C18 1.0955(3) 0.0567(4) 0.8218(5) 0.0771(14) Uani d . 1 1
H H18 1.0967 0.0162 0.7416 0.093 Uiso calc R 1 1
Co Co1 0.5000 0.0000 0.0000 0.0298(2) Uani d S 1 2
N N1 0.44390(18) 0.16760(19) -0.0215(2) 0.0289(5) Uani d . 1 1
N N2 0.58648(18) 0.07828(19) 0.1693(2) 0.0320(6) Uani d . 1 1
N N3 0.66303(19) 0.0488(2) 0.2766(2) 0.0349(6) Uani d . 1 1
N N4 0.62453(18) 0.23101(19) 0.2988(2) 0.0292(5) Uani d . 1 1
N N5 1.1817(3) 0.1015(4) 1.0501(3) 0.0734(11) Uani d . 1 1
O O1 0.38664(16) -0.04573(19) 0.1239(2) 0.0397(5) Uani d D 1 1
H H1W 0.374(3) -0.1106(9) 0.143(4) 0.080 Uiso d D 1 1
H H2W 0.343(2) 0.000(2) 0.137(5) 0.080 Uiso d 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 0.0033 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'
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 . . 122.8(3)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C1 C2 C3 . . 118.8(3)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C2 C3 C4 . . 119.4(3)
C2 C3 H3 . . 120.3
C4 C3 H3 . . 120.3
C5 C4 C3 . . 118.9(3)
C5 C4 H4 . . 120.5
C3 C4 H4 . . 120.5
N1 C5 C4 . . 121.7(2)
N1 C5 C6 . . 113.3(2)
C4 C5 C6 . . 125.0(2)
N2 C6 N4 . . 112.9(2)
N2 C6 C5 . . 117.7(2)
N4 C6 C5 . . 129.3(2)
N3 C7 N4 . . 114.0(2)
N3 C7 C8 . . 119.6(3)
N4 C7 C8 . . 126.3(3)
C9 C8 C13 . . 117.4(3)
C9 C8 C7 . . 124.0(3)
C13 C8 C7 . . 118.6(3)
C8 C9 C10 . . 120.9(3)
C8 C9 H9 . . 119.6
C10 C9 H9 . . 119.6
C9 C10 C11 . . 121.7(3)
C9 C10 H10 . . 119.2
C11 C10 H10 . . 119.2
C12 C11 C10 . . 117.2(3)
C12 C11 C14 . . 119.9(3)
C10 C11 C14 . . 122.9(3)
C13 C12 C11 . . 121.4(3)
C13 C12 H12 . . 119.3
C11 C12 H12 . . 119.3
C12 C13 C8 . . 121.4(3)
C12 C13 H13 . . 119.3
C8 C13 H13 . . 119.3
C15 C14 C18 . . 114.8(4)
C15 C14 C11 . . 124.8(4)
C18 C14 C11 . . 120.2(3)
C14 C15 C16 . . 119.6(5)
C14 C15 H15 . . 120.2
C16 C15 H15 . . 120.2
N5 C16 C15 . . 126.0(5)
N5 C16 H16 . . 117.0
C15 C16 H16 . . 117.0
N5 C17 C18 . . 124.1(5)
N5 C17 H17 . . 117.9
C18 C17 H17 . . 117.9
C17 C18 C14 . . 121.0(4)
C17 C18 H18 . . 119.5
C14 C18 H18 . . 119.5
N2 Co1 N2 3_655 . 180.00(19)
N2 Co1 N1 3_655 . 102.53(9)
N2 Co1 N1 . . 77.47(9)
N2 Co1 N1 3_655 3_655 77.47(9)
N2 Co1 N1 . 3_655 102.53(9)
N1 Co1 N1 . 3_655 180.00(12)
N2 Co1 O1 3_655 3_655 89.65(9)
N2 Co1 O1 . 3_655 90.35(9)
N1 Co1 O1 . 3_655 88.49(9)
N1 Co1 O1 3_655 3_655 91.51(9)
N2 Co1 O1 3_655 . 90.35(9)
N2 Co1 O1 . . 89.65(9)
N1 Co1 O1 . . 91.51(9)
N1 Co1 O1 3_655 . 88.49(9)
O1 Co1 O1 3_655 . 180.00(15)
C1 N1 C5 . . 118.4(2)
C1 N1 Co1 . . 126.26(19)
C5 N1 Co1 . . 115.22(18)
C6 N2 N3 . . 107.2(2)
C6 N2 Co1 . . 116.21(18)
N3 N2 Co1 . . 136.62(19)
C7 N3 N2 . . 104.5(2)
C6 N4 C7 . . 101.4(2)
C16 N5 C17 . . 113.7(4)
Co1 O1 H1W . . 124(2)
Co1 O1 H2W . . 120(2)
H1W O1 H2W . . 114.6(2)
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 . 1.336(4) ?
C1 C2 . 1.368(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.374(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(4) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.353(3) ?
C5 C6 . 1.466(4) ?
C6 N2 . 1.328(4) ?
C6 N4 . 1.344(3) ?
C7 N3 . 1.333(4) ?
C7 N4 . 1.354(4) ?
C7 C8 . 1.473(4) ?
C8 C9 . 1.379(4) ?
C8 C13 . 1.391(5) ?
C9 C10 . 1.381(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.383(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.381(5) ?
C11 C14 . 1.488(4) ?
C12 C13 . 1.372(5) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.348(6) ?
C14 C18 . 1.375(6) ?
C15 C16 . 1.395(6) ?
C15 H15 . 0.9300 ?
C16 N5 . 1.293(7) ?
C16 H16 . 0.9300 ?
C17 N5 . 1.321(6) ?
C17 C18 . 1.374(6) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
Co1 N2 3_655 2.057(2) ?
Co1 N2 . 2.057(2) y
Co1 N1 . 2.130(2) y
Co1 N1 3_655 2.130(2) ?
Co1 O1 3_655 2.181(2) ?
Co1 O1 . 2.181(2) y
N2 N3 . 1.363(3) ?
O1 H1W . 0.8200(11) ?
O1 H2W . 0.8200(11) ?
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
O1 H1W N4 2_645 0.8200(11) 1.976(8) 2.783(3) 168(4)
O1 H2W N5 1_454 0.8200(11) 2.46(3) 3.196(4) 150(5)
