#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7018673
loop_
_publ_author_name
'Raja, Duraisamy Senthil'
'Bhuvanesh, Nattamai S. P.'
'Natarajan, Karuppannan'
_publ_section_title
;
 A novel water soluble ligand bridged cobalt(ii) coordination polymer of
 2-oxo-1,2-dihydroquinoline-3-carbaldehyde (isonicotinic) hydrazone:
 evaluation of the DNA binding, protein interaction, radical scavenging
 and anticancer activity.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4365
_journal_page_last               4377
_journal_paper_doi               10.1039/c2dt12274j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C16 H22 Co N6 O13'
_chemical_formula_weight         565.33
_chemical_name_systematic
;
?
;
_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                 121.437(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6003(6)
_cell_length_b                   21.8706(16)
_cell_length_c                   13.4565(9)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      60.72
_cell_measurement_theta_min      4.04
_cell_volume                     2159.6(3)
_computing_cell_refinement
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'FLIPPER in PLATON (Spek, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16811
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    7.009
_exptl_absorpt_correction_T_max  0.6397
_exptl_absorpt_correction_T_min  0.4297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0374
_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)+(0.0398P)²+1.1171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2669
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12274j.txt
_cod_data_source_block           knb
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7018673
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O40 O 0.2539(3) 0.47918(10) 0.46484(18) 0.0212(5) Uani 1 1 d .
Co1 Co 0.61377(6) 0.86107(2) 0.75973(4) 0.01085(15) Uani 1 1 d .
C1 C 0.3970(4) 0.96875(14) 0.6024(3) 0.0141(7) Uani 1 1 d .
H1A H 0.2855 0.9851 0.5412 0.017 Uiso 1 1 calc R
C2 C 0.5548(4) 1.00867(13) 0.6588(3) 0.0135(7) Uani 1 1 d .
C3 C 0.7348(4) 0.98914(13) 0.7527(3) 0.0122(7) Uani 1 1 d .
C4 C 0.8472(4) 1.09229(14) 0.7573(3) 0.0136(7) Uani 1 1 d .
C5 C 0.6724(4) 1.11186(13) 0.6711(2) 0.0130(7) Uani 1 1 d .
C6 C 0.5297(4) 1.06830(13) 0.6225(3) 0.0138(7) Uani 1 1 d .
H6A H 0.4119 1.0809 0.5623 0.017 Uiso 1 1 calc R
C7 C 0.9939(4) 1.13279(14) 0.8050(3) 0.0172(7) Uani 1 1 d .
H7A H 1.1128 1.1190 0.8611 0.021 Uiso 1 1 calc R
C8 C 0.9647(4) 1.19279(14) 0.7702(3) 0.0179(7) Uani 1 1 d .
H8A H 1.0645 1.2205 0.8029 0.021 Uiso 1 1 calc R
C9 C 0.7889(4) 1.21415(14) 0.6865(3) 0.0170(7) Uani 1 1 d .
H9A H 0.7701 1.2560 0.6644 0.020 Uiso 1 1 calc R
C10 C 0.6468(4) 1.17416(13) 0.6378(3) 0.0154(7) Uani 1 1 d .
H10A H 0.5287 1.1883 0.5807 0.018 Uiso 1 1 calc R
C11 C 0.2549(4) 0.81874(13) 0.5973(3) 0.0126(7) Uani 1 1 d .
C12 C 0.0976(4) 0.77813(13) 0.5243(2) 0.0118(7) Uani 1 1 d .
C13 C -0.0814(4) 0.79819(14) 0.4556(2) 0.0148(7) Uani 1 1 d .
H13A H -0.1112 0.8400 0.4555 0.018 Uiso 1 1 calc R
C14 C -0.2145(4) 0.75638(13) 0.3877(3) 0.0140(7) Uani 1 1 d .
H14A H -0.3368 0.7702 0.3414 0.017 Uiso 1 1 calc R
C15 C -0.0060(4) 0.67769(13) 0.4520(2) 0.0140(7) Uani 1 1 d .
H15A H 0.0206 0.6356 0.4508 0.017 Uiso 1 1 calc R
C16 C 0.1349(4) 0.71652(13) 0.5234(2) 0.0133(7) Uani 1 1 d .
H16A H 0.2554 0.7013 0.5711 0.016 Uiso 1 1 calc R
N1 N 0.4001(3) 0.91243(11) 0.6306(2) 0.0113(5) Uani 1 1 d .
N2 N 0.2422(3) 0.87846(11) 0.5663(2) 0.0121(5) Uani 1 1 d .
H2N H 0.1439 0.8962 0.5058 0.015 Uiso 1 1 d R
N3 N 0.8686(3) 1.03174(11) 0.7929(2) 0.0132(6) Uani 1 1 d .
H3N H 0.9825 1.0202 0.8472 0.016 Uiso 1 1 d R
N4 N -0.1794(3) 0.69654(11) 0.3839(2) 0.0118(5) Uani 1 1 d .
O1 O 0.7760(3) 0.93655(9) 0.79793(17) 0.0140(5) Uani 1 1 d .
O2 O 0.3979(3) 0.79837(9) 0.68176(16) 0.0134(5) Uani 1 1 d .
O3 O 0.5381(3) 0.88526(9) 0.88380(17) 0.0169(5) Uani 1 1 d .
H3O H 0.5898 0.9190 0.9145 0.025 Uiso 1 1 d R
H3P H 0.4315 0.8989 0.8371 0.025 Uiso 1 1 d R
O4 O 0.6793(3) 0.82979(9) 0.63823(17) 0.0176(5) Uani 1 1 d .
H4O H 0.6685 0.7929 0.6157 0.026 Uiso 1 1 d R
H4P H 0.7762 0.8346 0.6369 0.026 Uiso 1 1 d R
N20 N 0.5152(4) 0.91204(12) 0.1593(2) 0.0212(6) Uani 1 1 d .
O21 O 0.6027(3) 0.96096(11) 0.1827(2) 0.0302(6) Uani 1 1 d .
O22 O 0.5934(3) 0.86447(11) 0.2161(2) 0.0328(6) Uani 1 1 d .
O23 O 0.3511(3) 0.91054(11) 0.0810(2) 0.0321(6) Uani 1 1 d .
N30 N 0.0478(3) 0.59327(12) 0.2022(2) 0.0164(6) Uani 1 1 d .
O31 O 0.0394(3) 0.64931(9) 0.22028(19) 0.0214(5) Uani 1 1 d .
O32 O 0.1921(3) 0.56423(10) 0.2652(2) 0.0264(6) Uani 1 1 d .
O33 O -0.0867(3) 0.56654(10) 0.12055(18) 0.0228(5) Uani 1 1 d .
H40O H 0.2718 0.5139 0.4971 0.034 Uiso 1 1 d R
H40P H 0.2930 0.4953 0.4247 0.034 Uiso 1 1 d R
O50 O 0.5784(3) 0.78601(10) 0.04754(19) 0.0261(6) Uani 1 1 d .
H50O H 0.5704 0.8093 -0.0055 0.039 Uiso 1 1 d R
H50P H 0.5481 0.8107 0.0833 0.039 Uiso 1 1 d R
O60 O 0.9566(3) 0.94651(10) 0.39421(18) 0.0235(5) Uani 1 1 d .
H60O H 0.9738 0.9825 0.3781 0.035 Uiso 1 1 d R
H60P H 0.8707 0.9452 0.3232 0.035 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H40O O40 H40P 85.8 . .
O1 Co1 N1 87.92(8) . .
O1 Co1 O2 164.37(8) . .
N1 Co1 O2 76.67(8) . .
O1 Co1 O4 91.94(8) . .
N1 Co1 O4 90.26(9) . .
O2 Co1 O4 85.67(8) . .
O1 Co1 N4 95.75(9) . 4_676
N1 Co1 N4 175.97(9) . 4_676
O2 Co1 N4 99.59(9) . 4_676
O4 Co1 N4 87.95(9) . 4_676
O1 Co1 O3 92.82(8) . .
N1 Co1 O3 91.28(9) . .
O2 Co1 O3 90.10(8) . .
O4 Co1 O3 175.04(8) . .
N4 Co1 O3 90.22(8) 4_676 .
N1 C1 C2 123.5(3) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C6 C2 C1 117.1(3) . .
C6 C2 C3 119.0(3) . .
C1 C2 C3 123.8(3) . .
O1 C3 N3 117.9(3) . .
O1 C3 C2 126.0(3) . .
N3 C3 C2 116.2(3) . .
N3 C4 C7 121.5(3) . .
N3 C4 C5 117.9(3) . .
C7 C4 C5 120.6(3) . .
C4 C5 C10 118.6(3) . .
C4 C5 C6 118.2(3) . .
C10 C5 C6 123.2(3) . .
C2 C6 C5 122.6(3) . .
C2 C6 H6A 118.7 . .
C5 C6 H6A 118.7 . .
C8 C7 C4 119.4(3) . .
C8 C7 H7A 120.3 . .
C4 C7 H7A 120.3 . .
C7 C8 C9 121.1(3) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
C10 C9 C8 119.4(3) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
C9 C10 C5 120.9(3) . .
C9 C10 H10A 119.5 . .
C5 C10 H10A 119.5 . .
O2 C11 N2 120.6(3) . .
O2 C11 C12 121.1(3) . .
N2 C11 C12 118.3(3) . .
C16 C12 C13 118.8(3) . .
C16 C12 C11 116.9(3) . .
C13 C12 C11 124.3(3) . .
C14 C13 C12 118.8(3) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
N4 C14 C13 123.0(3) . .
N4 C14 H14A 118.5 . .
C13 C14 H14A 118.5 . .
N4 C15 C16 123.1(3) . .
N4 C15 H15A 118.5 . .
C16 C15 H15A 118.5 . .
C15 C16 C12 118.8(3) . .
C15 C16 H16A 120.6 . .
C12 C16 H16A 120.6 . .
C1 N1 N2 117.8(2) . .
C1 N1 Co1 129.6(2) . .
N2 N1 Co1 112.53(17) . .
C11 N2 N1 115.4(2) . .
C11 N2 H2N 125.4 . .
N1 N2 H2N 119.1 . .
C3 N3 C4 125.9(3) . .
C3 N3 H3N 118.1 . .
C4 N3 H3N 116.0 . .
C15 N4 C14 117.5(3) . .
C15 N4 Co1 122.31(19) . 4_475
C14 N4 Co1 119.8(2) . 4_475
C3 O1 Co1 129.09(18) . .
C11 O2 Co1 114.75(18) . .
Co1 O3 H3O 107.3 . .
Co1 O3 H3P 99.1 . .
H3O O3 H3P 98.3 . .
Co1 O4 H4O 124.2 . .
Co1 O4 H4P 129.8 . .
H4O O4 H4P 92.1 . .
O23 N20 O21 120.2(3) . .
O23 N20 O22 120.2(3) . .
O21 N20 O22 119.6(3) . .
O33 N30 O32 119.7(3) . .
O33 N30 O31 120.4(3) . .
O32 N30 O31 120.0(3) . .
H50O O50 H50P 100.3 . .
H60O O60 H60P 84.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O40 H40O 0.8484 .
O40 H40P 0.8490 .
Co1 O1 2.046(2) .
Co1 N1 2.080(2) .
Co1 O2 2.097(2) .
Co1 O4 2.102(2) .
Co1 N4 2.108(2) 4_676
Co1 O3 2.151(2) .
C1 N1 1.285(4) .
C1 C2 1.451(4) .
C1 H1A 0.9500 .
C2 C6 1.370(4) .
C2 C3 1.461(4) .
C3 O1 1.263(3) .
C3 N3 1.355(4) .
C4 N3 1.387(4) .
C4 C7 1.394(4) .
C4 C5 1.404(4) .
C5 C10 1.415(4) .
C5 C6 1.416(4) .
C6 H6A 0.9500 .
C7 C8 1.372(4) .
C7 H7A 0.9500 .
C8 C9 1.413(5) .
C8 H8A 0.9500 .
C9 C10 1.361(4) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 O2 1.243(3) .
C11 N2 1.358(4) .
C11 C12 1.482(4) .
C12 C16 1.387(4) .
C12 C13 1.390(4) .
C13 C14 1.375(4) .
C13 H13A 0.9500 .
C14 N4 1.350(4) .
C14 H14A 0.9500 .
C15 N4 1.344(4) .
C15 C16 1.378(4) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
N1 N2 1.386(3) .
N2 H2N 0.9001 .
N3 H3N 0.9000 .
N4 Co1 2.108(2) 4_475
O3 H3O 0.8500 .
O3 H3P 0.8499 .
O4 H4O 0.8501 .
O4 H4P 0.8499 .
N20 O23 1.246(3) .
N20 O21 1.250(3) .
N20 O22 1.258(3) .
N30 O33 1.249(3) .
N30 O32 1.251(3) .
N30 O31 1.259(3) .
O50 H50O 0.8499 .
O50 H50P 0.8499 .
O60 H60O 0.8500 .
O60 H60P 0.8500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C6 -177.6(3) . .
N1 C1 C2 C3 0.9(5) . .
C6 C2 C3 O1 177.1(3) . .
C1 C2 C3 O1 -1.5(5) . .
C6 C2 C3 N3 -3.7(4) . .
C1 C2 C3 N3 177.8(3) . .
N3 C4 C5 C10 177.1(3) . .
C7 C4 C5 C10 -3.0(4) . .
N3 C4 C5 C6 -2.3(4) . .
C7 C4 C5 C6 177.7(3) . .
C1 C2 C6 C5 179.7(3) . .
C3 C2 C6 C5 1.0(4) . .
C4 C5 C6 C2 2.0(4) . .
C10 C5 C6 C2 -177.3(3) . .
N3 C4 C7 C8 -177.5(3) . .
C5 C4 C7 C8 2.5(4) . .
C4 C7 C8 C9 -0.3(5) . .
C7 C8 C9 C10 -1.4(5) . .
C8 C9 C10 C5 0.9(5) . .
C4 C5 C10 C9 1.3(4) . .
C6 C5 C10 C9 -179.4(3) . .
O2 C11 C12 C16 -24.0(4) . .
N2 C11 C12 C16 153.0(3) . .
O2 C11 C12 C13 157.7(3) . .
N2 C11 C12 C13 -25.3(4) . .
C16 C12 C13 C14 -1.1(4) . .
C11 C12 C13 C14 177.2(3) . .
C12 C13 C14 N4 -0.5(5) . .
N4 C15 C16 C12 -1.0(5) . .
C13 C12 C16 C15 1.8(4) . .
C11 C12 C16 C15 -176.6(3) . .
C2 C1 N1 N2 -177.1(3) . .
C2 C1 N1 Co1 1.1(4) . .
O1 Co1 N1 C1 -1.9(3) . .
O2 Co1 N1 C1 -179.3(3) . .
O4 Co1 N1 C1 -93.8(3) . .
N4 Co1 N1 C1 -157.3(13) 4_676 .
O3 Co1 N1 C1 90.9(3) . .
O1 Co1 N1 N2 176.42(18) . .
O2 Co1 N1 N2 -1.00(17) . .
O4 Co1 N1 N2 84.49(18) . .
N4 Co1 N1 N2 21.0(15) 4_676 .
O3 Co1 N1 N2 -90.80(18) . .
O2 C11 N2 N1 3.5(4) . .
C12 C11 N2 N1 -173.5(2) . .
C1 N1 N2 C11 177.8(3) . .
Co1 N1 N2 C11 -0.7(3) . .
O1 C3 N3 C4 -177.1(3) . .
C2 C3 N3 C4 3.6(4) . .
C7 C4 N3 C3 179.4(3) . .
C5 C4 N3 C3 -0.6(4) . .
C16 C15 N4 C14 -0.6(4) . .
C16 C15 N4 Co1 171.9(2) . 4_475
C13 C14 N4 C15 1.3(4) . .
C13 C14 N4 Co1 -171.4(2) . 4_475
N3 C3 O1 Co1 -179.39(18) . .
C2 C3 O1 Co1 -0.1(4) . .
N1 Co1 O1 C3 1.4(2) . .
O2 Co1 O1 C3 10.7(5) . .
O4 Co1 O1 C3 91.6(2) . .
N4 Co1 O1 C3 179.7(2) 4_676 .
O3 Co1 O1 C3 -89.8(2) . .
N2 C11 O2 Co1 -4.3(3) . .
C12 C11 O2 Co1 172.5(2) . .
O1 Co1 O2 C11 -6.8(4) . .
N1 Co1 O2 C11 2.8(2) . .
O4 Co1 O2 C11 -88.5(2) . .
N4 Co1 O2 C11 -175.6(2) 4_676 .
O3 Co1 O2 C11 94.1(2) . .
