An Iron Complex of Dipyridophenazine as a Potent Photocytotoxic Agent in Visible Light
Sounik Saha; Ritankar Majumdar; Mithun Roy; Rajan R. Dighe; Akhil R. Chakravarty; Inorganic Chemistry 48 (2009) 2652–2663; doi:10.1021/ic8022612

data_4301738
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
An Iron Complex of Dipyridophenazine as a Potent Photocytotoxic Agent in
Visible Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2652
_journal_page_last               2663
_journal_paper_doi               10.1021/ic8022612
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C53 H64.50 Fe N5.50 O5.50'
_chemical_formula_sum            'C53 H64.5 Fe N5.5 O5.5'
_chemical_formula_weight         922.45
_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                74.456(4)
_cell_angle_beta                 75.996(4)
_cell_angle_gamma                65.834(4)
_cell_formula_units_Z            4
_cell_length_a                   14.887(3)
_cell_length_b                   15.120(3)
_cell_length_c                   25.123(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4914.1(17)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         17247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+9.2533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                10389
_reflns_number_total             17247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022612_si_003.cif
_cod_data_source_block           icarc3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C53 H64.50 Fe N5.50 O5.50'
_cod_database_code               4301738