Synthesis and DNA binding properties of bioorganometallic (η5-pentamethylcyclopentadienyl)iridium(III) complexes of the type [(η5-C5Me5)Ir(Aa)(dppz)]n+ (dppz = dipyrido[3,2-a:2',3'-c]phenazine, n= 1‒3), with S-coordinated amino acids (Aa) or peptides
Diran Herebian; William S. Sheldrick; J. Chem. Soc., Dalton Trans.  (2002) 966–974; doi:10.1039/b107656f

data_7011108
_publ_section_title
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 Synthesis and DNA binding properties of bioorganometallic
 (\h5-pentamethylcyclopentadienyl)iridium(III) complexes of the type
 [(\h5-C5Me5)Ir(Aa)(dppz)]n+ (dppz = dipyrido[3,2-a:2',3'-c]phenazine,
 n= 1--3), with S-coordinated amino acids (Aa) or peptides
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_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              966
_journal_page_last               974
_journal_paper_doi               10.1039/b107656f
_journal_year                    2002
_chemical_formula_sum            'C32.25 H37 F6 Ir N7 O8.25 S2'
_chemical_formula_weight         1025.01
_chemical_name_systematic
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? 
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_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
_cell_angle_alpha                63.27(3)
_cell_angle_beta                 70.26(2)
_cell_angle_gamma                88.88(2)
_cell_formula_units_Z            2
_cell_length_a                   12.755(3)
_cell_length_b                   13.247(3)
_cell_length_c                   14.711(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10
_cell_volume                     2063.5(14)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP5
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4 4-circle-diffractometer'
_diffrn_measurement_method       w-scan
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7624
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       needle
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.084
_refine_diff_density_min         -2.294
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1350
_refine_ls_wR_factor_obs         0.1195
_reflns_number_observed          5969
_reflns_number_total             6896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107656f.txt
_cod_data_source_block           da42f
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2063.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011108