Steric Protection of a Photosensitizer in a N,N-Bis[2-(2-pyridyl)ethyl]-2-phenylethylamine-copper(II) Bowl that Enhances Red Light-Induced DNA Cleavage Activity
Shanta Dhar; Munirathinam Nethaji; Akhil R. Chakravarty; Inorganic Chemistry 44 (2005) 8876–8883; doi:10.1021/ic0505246

data_4310039
_publ_section_title
;
Steric Protection of a Photosensitizer in
a N,N-Bis[2-(2-pyridyl)ethyl]-2-phenylethylamine-copper(II) Bowl that
Enhances Red Light-Induced DNA Cleavage Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8876
_journal_page_last               8883
_journal_paper_doi               10.1021/ic0505246
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H36 Cl2 Cu N6 O8'
_chemical_formula_weight         815.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.484(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5591(14)
_cell_length_b                   27.757(4)
_cell_length_c                   14.372(2)
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_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
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_refine_ls_number_reflns         6594
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0663
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_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^)+(0.0896P)^2^+4.4947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                5512
_reflns_number_total             6594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505246si20050406_091015.cif
_cod_data_source_block           arccif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3749.7(10)
_cod_database_code               4310039