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
Tabassum, Sartaj; Singh, Ruchi; Zaki, Mehvash; Ahmad, Musheer; Afzal, Mohd.; RSC Adv. 5 (2015) 35843–; doi:10.1039/C5RA01611H

data_7220164
_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
_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/[\s^2^(Fo^2^)+(0.0820P)^2^+0.2981P] where P=(Fo^2^+2Fc^2^)/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