Efficient Visible Light Induced Nuclease Activity of a Ternary Mono-1,10-phenanthroline Copper(II) Complex Containing 2-(Methylthio)ethylsalicylaldimine
Shanta Dhar; Akhil R. Chakravarty; Inorganic Chemistry 42 (2003) 2483–2485; doi:10.1021/ic026241k

data_4313517
_publ_section_title
;
 Efficient Visible Light Induced Nuclease Activity of a Ternary
 Mono-1,10-phenanthroline Copper(II) Complex Containing
 2-(Methylthio)ethylsalicylaldimine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2483
_journal_page_last               2485
_journal_paper_doi               10.1021/ic026241k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22.5 H22 Cl Cu N3 O5.5 S'
_chemical_formula_weight         553.48
_chemical_name_common
;
(1,10-phenanthroline)(2-(methylthio)ethyl- 
salicylaldiminato)copper(II)monoperchlorate.0.5 methanol solvate 
;
_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                86.317(4)
_cell_angle_beta                 82.347(4)
_cell_angle_gamma                79.416(4)
_cell_formula_units_Z            4
_cell_length_a                   7.8487(19)
_cell_length_b                   11.573(3)
_cell_length_c                   26.276(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2323.3(10)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    Ortep-3
_computing_publication_material
'WinGX Publication routines (Farrugia, 1999) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24101
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                3808
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026241ksi20021206_080600.cif
_cod_data_source_block           arccif
_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 
;
_cod_original_cell_volume        2323.2(10)
_cod_original_formula_sum        'C22.50 H22 Cl Cu N3 O5.50 S'
_cod_database_code               4313517