#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220164.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_7220164
loop_
_publ_author_name
'Tabassum, Sartaj'
'Singh, Ruchi'
'Zaki, Mehvash'
'Ahmad, Musheer'
'Afzal, Mohd.'
_publ_section_title
;
 Synthesis and crystal structure determination of a mononuclear cobalt(ii)
 complex derived from 4-(pyridin-4-ylmethoxy)-benzoic acid: evaluation of
 the DNA/protein interaction and photo-induced pBR322 DNA cleavage
;
_journal_issue                   45
_journal_name_full               'RSC Adv.'
_journal_page_first              35843
_journal_paper_doi               10.1039/C5RA01611H
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C26 H28 Co N2 O10'
_chemical_formula_sum            'C26 H28 Co N2 O10'
_chemical_formula_weight         587.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.886(5)
_cell_angle_beta                 95.917(5)
_cell_angle_gamma                114.306(5)
_cell_formula_units_Z            1
_cell_length_a                   6.270(4)
_cell_length_b                   7.007(3)
_cell_length_c                   15.402(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.25
_cell_volume                     601.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3237
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             305
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0437
_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)+(0.0820P)²+0.2981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                1921
_reflns_number_total             2196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01611h2.cif
_cod_data_source_block           RBS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        601.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 1.0000 0.5000 1.0000 0.0126(2) Uani 1 2 d S
O1 O 1.1920(4) 0.3190(4) 0.97736(15) 0.0145(5) Uani 1 1 d D
O5 O 0.0116(4) 0.0679(4) 0.14647(14) 0.0160(5) Uani 1 1 d .
O4 O 0.3821(4) 0.2314(4) 0.11962(14) 0.0157(5) Uani 1 1 d .
O3 O 0.6043(4) 0.2663(4) 0.53479(14) 0.0159(5) Uani 1 1 d .
C10 C 0.3319(6) 0.1874(5) 0.2673(2) 0.0132(7) Uani 1 1 d .
O2 O 1.2433(4) 0.7697(4) 0.95734(15) 0.0158(5) Uani 1 1 d D
C2 C 0.4600(6) 0.2549(5) 0.7607(2) 0.0153(7) Uani 1 1 d .
H2 H 0.2956 0.2052 0.7500 0.018 Uiso 1 1 calc R
C9 C 0.1816(6) 0.1644(5) 0.3295(2) 0.0140(7) Uani 1 1 d .
H9 H 0.0223 0.1306 0.3106 0.017 Uiso 1 1 calc R
C7 C 0.5040(6) 0.2417(5) 0.4484(2) 0.0141(7) Uani 1 1 d .
C4 C 0.8286(6) 0.3471(5) 0.7096(2) 0.0146(7) Uani 1 1 d .
H4 H 0.9180 0.3609 0.6643 0.018 Uiso 1 1 calc R
C6 C 0.4499(6) 0.2443(5) 0.5987(2) 0.0152(7) Uani 1 1 d .
H6A H 0.3200 0.1019 0.5844 0.018 Uiso 1 1 calc R
H6B H 0.3829 0.3465 0.5967 0.018 Uiso 1 1 calc R
N1 N 0.8177(5) 0.3738(4) 0.86597(17) 0.0118(6) Uani 1 1 d .
C13 C 0.2337(6) 0.1582(5) 0.1697(2) 0.0130(7) Uani 1 1 d .
C3 C 0.5851(6) 0.2820(5) 0.6902(2) 0.0148(7) Uani 1 1 d .
C5 C 0.9362(6) 0.3910(5) 0.7977(2) 0.0145(7) Uani 1 1 d .
H5 H 1.0996 0.4349 0.8101 0.017 Uiso 1 1 calc R
C1 C 0.5829(6) 0.3026(5) 0.8467(2) 0.0156(7) Uani 1 1 d .
H1 H 0.4972 0.2840 0.8932 0.019 Uiso 1 1 calc R
C8 C 0.2660(6) 0.1913(5) 0.4201(2) 0.0157(7) Uani 1 1 d .
H8 H 0.1638 0.1757 0.4610 0.019 Uiso 1 1 calc R
C11 C 0.5724(6) 0.2428(5) 0.2974(2) 0.0142(7) Uani 1 1 d .
H11 H 0.6760 0.2615 0.2568 0.017 Uiso 1 1 calc R
C12 C 0.6566(6) 0.2696(5) 0.3866(2) 0.0146(7) Uani 1 1 d .
H12 H 0.8166 0.3066 0.4058 0.018 Uiso 1 1 calc R
H1O1 H 1.250(7) 0.290(7) 1.021(2) 0.033(12) Uiso 1 1 d D
H1O2 H 1.382(4) 0.800(7) 0.945(3) 0.032(12) Uiso 1 1 d D
H2O1 H 1.117(9) 0.205(5) 0.937(2) 0.064(18) Uiso 1 1 d D
H202 H 1.171(9) 0.802(15) 0.917(4) 0.16(4) Uiso 1 1 d D
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 180.000(2) 2_767 .
O1 Co1 O2 94.63(11) 2_767 2_767
O1 Co1 O2 85.37(11) . 2_767
O1 Co1 O2 85.37(11) 2_767 .
O1 Co1 O2 94.63(11) . .
O2 Co1 O2 180.00(11) 2_767 .
O1 Co1 N1 88.46(10) 2_767 2_767
O1 Co1 N1 91.54(10) . 2_767
O2 Co1 N1 88.88(10) 2_767 2_767
O2 Co1 N1 91.12(10) . 2_767
O1 Co1 N1 91.54(10) 2_767 .
O1 Co1 N1 88.46(10) . .
O2 Co1 N1 91.12(10) 2_767 .
O2 Co1 N1 88.88(10) . .
N1 Co1 N1 180.000(1) 2_767 .
Co1 O1 H1O1 117(3) . .
Co1 O1 H2O1 114(4) . .
H1O1 O1 H2O1 110(4) . .
C7 O3 C6 116.0(3) . .
C9 C10 C11 118.6(3) . .
C9 C10 C13 119.5(3) . .
C11 C10 C13 121.9(3) . .
Co1 O2 H1O2 131(3) . .
Co1 O2 H202 110(5) . .
H1O2 O2 H202 106(3) . .
C1 C2 C3 119.3(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C10 C9 C8 121.1(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
O3 C7 C8 124.4(3) . .
O3 C7 C12 115.9(3) . .
C8 C7 C12 119.7(3) . .
C5 C4 C3 118.8(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
O3 C6 C3 110.0(3) . .
O3 C6 H6A 109.7 . .
C3 C6 H6A 109.7 . .
O3 C6 H6B 109.7 . .
C3 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C1 N1 C5 117.4(3) . .
C1 N1 Co1 120.6(2) . .
C5 N1 Co1 121.3(2) . .
O5 C13 O4 125.8(3) . .
O5 C13 C10 117.1(3) . .
O4 C13 C10 117.0(3) . .
C4 C3 C2 117.8(3) . .
C4 C3 C6 124.1(3) . .
C2 C3 C6 118.1(3) . .
N1 C5 C4 123.6(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C7 C8 C9 119.4(3) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C12 C11 C10 120.5(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 120.6(3) . .
C11 C12 H12 119.7 . .
C7 C12 H12 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.098(2) 2_767
Co1 O1 2.098(2) .
Co1 O2 2.123(3) 2_767
Co1 O2 2.123(3) .
Co1 N1 2.129(3) 2_767
Co1 N1 2.129(3) .
O1 H1O1 0.82(4) .
O1 H2O1 0.86(2) .
O5 C13 1.256(4) .
O4 C13 1.260(4) .
O3 C7 1.368(4) .
O3 C6 1.431(4) .
C10 C9 1.392(5) .
C10 C11 1.401(5) .
C10 C13 1.517(4) .
O2 H1O2 0.855(14) .
O2 H202 0.84(2) .
C2 C1 1.385(5) .
C2 C3 1.392(5) .
C2 H2 0.9300 .
C9 C8 1.397(4) .
C9 H9 0.9300 .
C7 C8 1.390(5) .
C7 C12 1.394(5) .
C4 C5 1.384(4) .
C4 C3 1.387(5) .
C4 H4 0.9300 .
C6 C3 1.497(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N1 C1 1.330(4) .
N1 C5 1.340(4) .
C5 H5 0.9300 .
C1 H1 0.9300 .
C8 H8 0.9300 .
C11 C12 1.379(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
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
C11 C10 C9 C8 -1.3(5) .
C13 C10 C9 C8 -179.7(3) .
C6 O3 C7 C8 -2.1(4) .
C6 O3 C7 C12 178.1(3) .
C7 O3 C6 C3 -178.2(2) .
O1 Co1 N1 C1 -45.4(2) 2_767
O1 Co1 N1 C1 134.6(2) .
O2 Co1 N1 C1 49.3(2) 2_767
O2 Co1 N1 C1 -130.7(2) .
N1 Co1 N1 C1 -91(100) 2_767
O1 Co1 N1 C5 125.0(2) 2_767
O1 Co1 N1 C5 -55.0(2) .
O2 Co1 N1 C5 -140.3(2) 2_767
O2 Co1 N1 C5 39.7(2) .
N1 Co1 N1 C5 79(100) 2_767
C9 C10 C13 O5 -15.7(4) .
C11 C10 C13 O5 166.0(3) .
C9 C10 C13 O4 162.6(3) .
C11 C10 C13 O4 -15.7(4) .
C5 C4 C3 C2 -2.9(5) .
C5 C4 C3 C6 175.5(3) .
C1 C2 C3 C4 2.9(5) .
C1 C2 C3 C6 -175.7(3) .
O3 C6 C3 C4 5.2(4) .
O3 C6 C3 C2 -176.3(3) .
C1 N1 C5 C4 2.6(5) .
Co1 N1 C5 C4 -168.0(2) .
C3 C4 C5 N1 0.2(5) .
C5 N1 C1 C2 -2.7(5) .
Co1 N1 C1 C2 168.1(2) .
C3 C2 C1 N1 -0.1(5) .
O3 C7 C8 C9 -178.3(3) .
C12 C7 C8 C9 1.5(5) .
C10 C9 C8 C7 -0.1(5) .
C9 C10 C11 C12 1.2(5) .
C13 C10 C11 C12 179.6(3) .
C10 C11 C12 C7 0.1(5) .
O3 C7 C12 C11 178.2(3) .
C8 C7 C12 C11 -1.5(5) .
