Synthesis, crystal structure, DNA interaction and in vitro anticancer activity of a novel Cu(II) complex of purpurin: Dual poison for human DNA topoisomerase I and II
Das, Saurabh; Das, Piyal; Jain, Chetan Kumar; Dey, Sanjoy Kumar; Saha, Rajat; Chowdhury, Abhishek Dutta; Choudhury, Susanta Roy; Kumar, Sanjay; Majumder, Hemanta Kumar; RSC Adv.  (2014) –; doi:10.1039/C4RA07127A

data_7218593
_publ_section_title
;
 Synthesis, crystal structure, DNA interaction and in vitro anticancer
 activity of a novel Cu(II) complex of purpurin: Dual poison for human DNA
 topoisomerase I and II
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07127A
_journal_year                    2014
_chemical_formula_sum            'C28 H18 Cu O12'
_chemical_formula_weight         609.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2012-07-04T17:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-04T17:31 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                97.25(6)
_cell_angle_beta                 113.87(7)
_cell_angle_gamma                62.167(25)
_cell_formula_units_Z            2
_cell_length_a                   12.528(8)
_cell_length_b                   12.424(5)
_cell_length_c                   10.381(10)
_cell_measurement_temperature    293
_cell_volume                     1302.7(18)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id                     2012-07-04T17:31|CUTHA|CUTHA|BRUKER_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        2751
_pd_phase_name
'from C:/Documents and Settings/Sanjoy Dey/Desktop/piyal da/last gs'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2012-07-04T17:31:53
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 24 terms.
Linear interpolation
1: 32918.8 2: 32518.6 3: 24595.5 4: 21911.1
5: 19879.8 6: 20762.8 7: 19516.3 8: 18647.4
9: 16061.3 10: 24921.3 11: 22056.2 12: 14080.7
13: 15034.7 14: 14541.9 15: 14702.9 16: 15394.9
17: 14752.5 18: 15310.4 19: 12912.4 20: 12611.3
21: 12235.2 22: 11473.2 23: 11505.1 24: 11318.2
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.99450 h= 0.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= -29.70537, Max= 30.23627
;
_pd_proc_ls_profile_function
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0418
_pd_proc_ls_prof_wR_expected     0.0072
_pd_proc_ls_prof_wR_factor       0.0613
_pd_proc_number_of_points        2751
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   8.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.158539
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         10.954
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -6
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             1468
_cod_data_source_file            c4ra07127a2.cif
_cod_data_source_block           CUTHA_publ
_cod_original_cell_volume        1302.8(14)
_cod_database_code               7218593
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000