Synthesis, characterization, cytotoxicity effect and DNA cleavage study of symmetric dinuclear chloro and azido bridged copper(II) complexes of napthyl-pyrazole based ligand
Jana, Abhimanyu; Brandão, Paula; Mondal, Gopinath; Bera, Pradip; Santra, Ananyakumari; Jana, Atish Dipankar; Mokhamatam, Raveendra Babu; Manna, Sunil Kumar; Bhattacharyya, Nandan; Bera, Pulakesh; Inorganica Chimica Acta 482 (2018) 621–634; doi:10.1016/j.ica.2018.06.054

data_1563979
_publ_section_title
;
 Synthesis, characterization, cytotoxicity effect and DNA cleavage study
 of symmetric dinuclear chloro and azido bridged copper(II) complexes of
 napthyl-pyrazole based ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              621
_journal_page_last               634
_journal_paper_doi               10.1016/j.ica.2018.06.054
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C34 H38 Cu2 N18'
_chemical_formula_weight         825.90
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                63.751(3)
_cell_angle_beta                 89.079(3)
_cell_angle_gamma                77.329(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2229(7)
_cell_length_b                   10.5534(10)
_cell_length_c                   11.6684(11)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     882.25(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4264
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.498
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.066
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.094(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.2518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                4182
_reflns_number_total             4264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex2.cif
_cod_data_source_block           twin5
_cod_database_code               1563979
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-4
_shelx_res_checksum              95490
_shelx_hkl_checksum              79841