#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/01/2230170.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_2230170
loop_
_publ_author_name
'Meera, Parthasarathy'
'Selvi, Madhavan Amutha'
'Dayalan, Arunachalam'
_publ_section_title
;
 Aquachloridobis(diphenylglyoximato-κ²N,N')cobalt(III)
 dihydrate
;
_journal_coeditor_code           WM2477
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m626
_journal_page_last               m627
_journal_paper_doi               10.1107/S1600536811014280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C14 H11 N2 O2)2 Cl (H2 O)], 2H2 O'
_chemical_formula_moiety         'C28 H24 Cl Co N4 O5, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cl Co N4 O7'
_chemical_formula_weight         626.92
_chemical_name_systematic
;
Aquachloridobis(diphenylglyoximato-κ²N,N')cobalt(III)
dihydrate
;
_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                 104.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0709(4)
_cell_length_b                   5.9689(2)
_cell_length_c                   21.9224(5)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     1527.32(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(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 and φ scan'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.526
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0615
_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)+(0.1021P)²+2.2574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                2431
_reflns_number_total             2682
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230170
_cod_database_fobs_code          2230170
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
C C1 0.3917(4) 0.0079(7) 0.0955(2) 0.0349(9) Uani d . 1 . .
C C2 0.5064(3) 0.0989(7) 0.12232(19) 0.0342(9) Uani d . 1 . .
C C3 0.3003(4) 0.0027(8) 0.1290(2) 0.0404(11) Uani d . 1 . .
C C4 0.2296(4) -0.1819(9) 0.1254(2) 0.0519(12) Uani d . 1 . .
H H4 0.2423 -0.3092 0.1037 0.062 Uiso calc R 1 . .
C C5 0.1405(5) -0.1770(12) 0.1539(3) 0.0668(16) Uani d . 1 . .
H H5 0.0927 -0.3009 0.1508 0.080 Uiso calc R 1 . .
C C6 0.1215(5) 0.0054(12) 0.1864(3) 0.0677(18) Uani d . 1 . .
H H6 0.0610 0.0062 0.2055 0.081 Uiso calc R 1 . .
C C7 0.1911(5) 0.1880(11) 0.1913(3) 0.0619(15) Uani d . 1 . .
H H7 0.1784 0.3131 0.2139 0.074 Uiso calc R 1 . .
C C8 0.2809(4) 0.1867(9) 0.1625(2) 0.0482(11) Uani d . 1 . .
H H8 0.3284 0.3112 0.1660 0.058 Uiso calc R 1 . .
C C9 0.5534(3) 0.1512(8) 0.19009(18) 0.0353(9) Uani d . 1 . .
C C10 0.5471(4) -0.0079(8) 0.2349(2) 0.0457(11) Uani d . 1 . .
H H10 0.5078 -0.1412 0.2227 0.055 Uiso calc R 1 . .
C C11 0.5994(5) 0.0313(11) 0.2977(2) 0.0576(14) Uani d . 1 . .
H H11 0.5969 -0.0767 0.3279 0.069 Uiso calc R 1 . .
C C12 0.6550(4) 0.2299(11) 0.3153(2) 0.0604(16) Uani d . 1 . .
H H12 0.6900 0.2559 0.3576 0.073 Uiso calc R 1 . .
C C13 0.6600(4) 0.3909(10) 0.2718(2) 0.0519(13) Uani d . 1 . .
H H13 0.6972 0.5259 0.2844 0.062 Uiso calc R 1 . .
C C14 0.6092(4) 0.3513(8) 0.2090(2) 0.0432(11) Uani d . 1 . .
H H14 0.6125 0.4599 0.1791 0.052 Uiso calc R 1 . .
N N1 0.3780(3) -0.0578(6) 0.03761(16) 0.0335(8) Uani d . 1 A .
N N2 0.5663(3) 0.1165(6) 0.08134(15) 0.0325(8) Uani d . 1 A .
O O1 0.2790(2) -0.1374(6) 0.00398(14) 0.0455(8) Uani d . 1 . .
O O2 0.6748(2) 0.1866(6) 0.09899(14) 0.0416(8) Uani d . 1 . .
H H2A 0.7025 0.1849 0.0685 0.10(3) Uiso calc R 1 . .
Co Co1 0.5000 0.0000 0.0000 0.0294(3) Uani d S 1 . .
Cl Cl1 0.5813(10) -0.3227(16) 0.0360(5) 0.0429(13) Uani d P 0.50 A 1
O O3 0.564(2) -0.296(4) 0.0254(12) 0.044(7) Uani d P 0.50 A 2
O O4A 0.7645(12) 0.624(3) 0.0072(7) 0.084(3) Uani d P 0.302(9) B 3
O O4B 0.9669(16) 0.417(4) 0.0424(9) 0.084(3) Uani d P 0.250(10) C 4
O O4C 0.875(3) 0.618(7) 0.0176(17) 0.084(3) Uani d P 0.131(9) D 5
O O4D 1.023(2) 0.437(5) -0.0007(13) 0.084(3) Uani d P 0.198(9) . 6
O O4E 1.002(3) 0.295(9) 0.028(2) 0.084(3) Uani d P 0.119(10) E 7
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 C1 C2 . . 112.1(4) ?
N1 C1 C3 . . 123.8(4) ?
C2 C1 C3 . . 124.0(4) ?
N2 C2 C1 . . 113.0(4) ?
N2 C2 C9 . . 122.6(4) ?
C1 C2 C9 . . 124.2(4) ?
C8 C3 C4 . . 118.7(4) ?
C8 C3 C1 . . 120.1(4) ?
C4 C3 C1 . . 121.2(4) ?
C5 C4 C3 . . 120.0(5) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 120.1(5) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C8 . . 119.8(5) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C3 C8 C7 . . 120.5(5) ?
C3 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C14 C9 C10 . . 119.5(4) ?
C14 C9 C2 . . 121.0(4) ?
C10 C9 C2 . . 119.4(4) ?
C11 C10 C9 . . 119.9(5) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C12 C11 C10 . . 119.6(5) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C13 C12 C11 . . 121.3(4) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 119.3(5) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C9 . . 120.5(5) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
C1 N1 O1 . . 121.7(3) ?
C1 N1 Co1 . . 116.8(3) ?
O1 N1 Co1 . . 121.0(3) ?
C2 N2 O2 . . 120.4(3) ?
C2 N2 Co1 . . 116.6(3) ?
O2 N2 Co1 . . 122.5(2) ?
N2 O2 H2A . . 109.5 ?
N2 Co1 N2 . 3_655 179.9980(10) ?
N2 Co1 N1 . . 81.13(14) ?
N2 Co1 N1 3_655 . 98.87(14) ?
N2 Co1 N1 . 3_655 98.87(14) ?
N2 Co1 N1 3_655 3_655 81.13(14) ?
N1 Co1 N1 . 3_655 180.00(17) ?
N2 Co1 O3 . . 91.3(7) ?
N2 Co1 O3 3_655 . 88.7(7) ?
N1 Co1 O3 . . 90.4(9) ?
N1 Co1 O3 3_655 . 89.6(9) ?
N2 Co1 O3 . 3_655 88.7(7) ?
N2 Co1 O3 3_655 3_655 91.3(7) ?
N1 Co1 O3 . 3_655 89.6(9) ?
N1 Co1 O3 3_655 3_655 90.4(9) ?
O3 Co1 O3 . 3_655 179.999(2) ?
N2 Co1 Cl1 . . 86.6(3) ?
N2 Co1 Cl1 3_655 . 93.4(3) ?
N1 Co1 Cl1 . . 90.6(3) ?
N1 Co1 Cl1 3_655 . 89.4(3) ?
O3 Co1 Cl1 . . 4.7(10) ?
O3 Co1 Cl1 3_655 . 175.3(10) ?
N2 Co1 Cl1 . 3_655 93.4(3) ?
N2 Co1 Cl1 3_655 3_655 86.6(3) ?
N1 Co1 Cl1 . 3_655 89.4(3) ?
N1 Co1 Cl1 3_655 3_655 90.6(3) ?
O3 Co1 Cl1 . 3_655 175.3(10) ?
O3 Co1 Cl1 3_655 3_655 4.7(10) ?
Cl1 Co1 Cl1 . 3_655 179.9990(10) ?
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 . 1.298(6) ?
C1 C2 . 1.463(6) ?
C1 C3 . 1.473(6) ?
C2 N2 . 1.294(5) ?
C2 C9 . 1.482(6) ?
C3 C8 . 1.375(7) ?
C3 C4 . 1.383(7) ?
C4 C5 . 1.375(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.353(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.363(9) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.386(7) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C14 . 1.382(6) ?
C9 C10 . 1.382(6) ?
C10 C11 . 1.381(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.368(9) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.366(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
N1 O1 . 1.323(4) ?
N1 Co1 . 1.894(3) ?
N2 O2 . 1.334(4) ?
N2 Co1 . 1.891(3) ?
O2 H2A . 0.8200 ?
Co1 N2 3_655 1.891(3) y
Co1 N1 3_655 1.894(3) y
Co1 O3 . 1.95(3) y
Co1 O3 3_655 1.95(3) ?
Co1 Cl1 . 2.214(11) y
Co1 Cl1 3_655 2.214(11) ?
O4D O4D 3_765 0.94(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O4A O3 2.592(4) 1_565
O4A O1 2.951(2) 3_655
O4A CL1 2.470(2) 1_565
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
O2 H2A O1 3_655 0.82 1.68 2.477(4) 162.0
O2 H2A N1 3_655 0.82 2.40 2.999(4) 130.1
O4A . O3 1_565 . . 2.592(4) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N2 . . . . 6.6(5) ?
C3 C1 C2 N2 . . . . -170.3(4) ?
N1 C1 C2 C9 . . . . -169.3(4) ?
C3 C1 C2 C9 . . . . 13.8(7) ?
N1 C1 C3 C8 . . . . -132.9(5) ?
C2 C1 C3 C8 . . . . 43.6(6) ?
N1 C1 C3 C4 . . . . 44.5(7) ?
C2 C1 C3 C4 . . . . -139.0(5) ?
C8 C3 C4 C5 . . . . 1.4(7) ?
C1 C3 C4 C5 . . . . -176.0(5) ?
C3 C4 C5 C6 . . . . -0.9(8) ?
C4 C5 C6 C7 . . . . 0.0(9) ?
C5 C6 C7 C8 . . . . 0.4(9) ?
C4 C3 C8 C7 . . . . -1.0(7) ?
C1 C3 C8 C7 . . . . 176.4(4) ?
C6 C7 C8 C3 . . . . 0.1(8) ?
N2 C2 C9 C14 . . . . 50.7(6) ?
C1 C2 C9 C14 . . . . -133.8(4) ?
N2 C2 C9 C10 . . . . -125.5(5) ?
C1 C2 C9 C10 . . . . 50.0(6) ?
C14 C9 C10 C11 . . . . -1.9(7) ?
C2 C9 C10 C11 . . . . 174.4(4) ?
C9 C10 C11 C12 . . . . 1.4(7) ?
C10 C11 C12 C13 . . . . -0.1(8) ?
C11 C12 C13 C14 . . . . -0.8(7) ?
C12 C13 C14 C9 . . . . 0.2(7) ?
C10 C9 C14 C13 . . . . 1.1(6) ?
C2 C9 C14 C13 . . . . -175.1(4) ?
C2 C1 N1 O1 . . . . -177.4(4) ?
C3 C1 N1 O1 . . . . -0.5(6) ?
C2 C1 N1 Co1 . . . . -5.1(5) ?
C3 C1 N1 Co1 . . . . 171.8(3) ?
C1 C2 N2 O2 . . . . -176.8(3) ?
C9 C2 N2 O2 . . . . -0.8(6) ?
C1 C2 N2 Co1 . . . . -5.3(5) ?
C9 C2 N2 Co1 . . . . 170.7(3) ?
C2 N2 Co1 N2 . . . 3_655 164(6) ?
O2 N2 Co1 N2 . . . 3_655 -25(6) ?
C2 N2 Co1 N1 . . . . 2.1(3) ?
O2 N2 Co1 N1 . . . . 173.5(3) ?
C2 N2 Co1 N1 . . . 3_655 -177.9(3) ?
O2 N2 Co1 N1 . . . 3_655 -6.5(3) ?
C2 N2 Co1 O3 . . . . -88.1(10) ?
O2 N2 Co1 O3 . . . . 83.2(10) ?
C2 N2 Co1 O3 . . . 3_655 91.9(10) ?
O2 N2 Co1 O3 . . . 3_655 -96.8(10) ?
C2 N2 Co1 Cl1 . . . . -89.0(4) ?
O2 N2 Co1 Cl1 . . . . 82.4(4) ?
C2 N2 Co1 Cl1 . . . 3_655 91.0(4) ?
O2 N2 Co1 Cl1 . . . 3_655 -97.6(4) ?
C1 N1 Co1 N2 . . . . 2.0(3) ?
O1 N1 Co1 N2 . . . . 174.3(3) ?
C1 N1 Co1 N2 . . . 3_655 -178.0(3) ?
O1 N1 Co1 N2 . . . 3_655 -5.7(3) ?
C1 N1 Co1 N1 . . . 3_655 -13E1(10) ?
O1 N1 Co1 N1 . . . 3_655 4E1(10) ?
C1 N1 Co1 O3 . . . . 93.2(8) ?
O1 N1 Co1 O3 . . . . -94.5(8) ?
C1 N1 Co1 O3 . . . 3_655 -86.8(8) ?
O1 N1 Co1 O3 . . . 3_655 85.5(8) ?
C1 N1 Co1 Cl1 . . . . 88.4(4) ?
O1 N1 Co1 Cl1 . . . . -99.2(4) ?
C1 N1 Co1 Cl1 . . . 3_655 -91.6(4) ?
O1 N1 Co1 Cl1 . . . 3_655 80.8(4) ?
