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_1563978
_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            'C17 H19 Cl2 Cu N3'
_chemical_formula_weight         399.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8067(7)
_cell_length_b                   9.0081(5)
_cell_length_c                   16.1868(9)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.80
_cell_volume                     1693.96(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6404
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.6653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Complex1.cif
_cod_data_source_block           f
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563978
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2013-4
_shelx_res_checksum              12374
_shelx_hkl_checksum              16298