Novel Diphenoxo-Bridged Dinuclear Zinc Complexes: Generation of Phenoxyl-Radical Species and Nuclease Activity
Kaushik Ghosh; Pramod Kumar; Nidhi Tyagi; Udai P. Singh; Inorganic Chemistry 49 (2010) 7614–7616; doi:10.1021/ic1004837

data_4316343
_publ_section_title
;
 Novel Diphenoxo-Bridged Dinuclear Zinc Complexes: Generation of
 Phenoxyl-Radical Species and Nuclease Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7614
_journal_page_last               7616
_journal_paper_doi               10.1021/ic1004837
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C37 H30 Cl4 N6 O2 Zn2'
_chemical_formula_weight         863.20
_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
_cell_angle_alpha                93.424(11)
_cell_angle_beta                 104.325(12)
_cell_angle_gamma                108.149(11)
_cell_formula_units_Z            2
_cell_length_a                   8.909(2)
_cell_length_b                   13.799(4)
_cell_length_c                   15.958(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      0.963
_cell_volume                     1786.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f oscillation'
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39831
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0220(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6016
_reflns_number_total             8600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004837_si_001.cif
_cod_data_source_block           pkb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         431.60
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1786.1(8)
_cod_original_formula_sum        'C18.50 H15 Cl2 N3 O Zn'
_cod_database_code               4316343