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_7011107
_publ_section_title
;
 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
;
_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            'C29 H25 Cl F3 Ir N4 O3 S'
_chemical_formula_weight         794.24
_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
_cell_angle_alpha                73.9830(10)
_cell_angle_beta                 75.551(2)
_cell_angle_gamma                74.215(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2989(2)
_cell_length_b                   11.8705(2)
_cell_length_c                   15.6062(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10
_cell_volume                     1396.47(5)
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Bruker
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7279
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.899
_refine_ls_goodness_of_fit_obs   0.951
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.912
_refine_ls_restrained_S_obs      0.967
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         0.027
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0886
_refine_ls_wR_factor_obs         0.0826
_reflns_number_observed          3854
_reflns_number_total             4873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107656f.txt
_cod_data_source_block           da74
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0475P)^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^)+(0.0475P)^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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011107