Chloro Half-Sandwich Osmium(II) Complexes: Influence of Chelated N,N-Ligands on Hydrolysis, Guanine Binding, and Cytotoxicity
Anna F. A. Peacock; Abraha Habtemariam; Stephen A. Moggach; Alessandro Prescimone; Simon Parsons; Peter J. Sadler; Inorganic Chemistry 46 (2007) 4049–4059; doi:10.1021/ic062350d

data_4307847
_publ_section_title
;
Chloro Half-Sandwich Osmium(II) Complexes: Influence of Chelated
N,N-Ligands on Hydrolysis, Guanine Binding, and Cytotoxicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4049
_journal_page_last               4059
_journal_paper_doi               10.1021/ic062350d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C23 H28 Cl F6 N4 Os P'
_chemical_formula_sum            'C23 H28 Cl F6 N4 Os P'
_chemical_formula_weight         731.11
_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
_audit_creation_date             06-09-30
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                84.792(2)
_cell_angle_beta                 82.980(2)
_cell_angle_gamma                80.680(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2549(3)
_cell_length_b                   12.2787(4)
_cell_length_c                   12.8556(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1272.84(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44454
_diffrn_reflns_theta_full        30.070
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         1.600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_T_max  0.1773
_exptl_absorpt_correction_T_min  0.0655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.33
_refine_diff_density_max         6.48
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6645
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0650
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0650
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7215
_reflns_number_total             15298
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4310(3)
_oxford_structure_analysis_title 'CRYSTALS_cP 1 R = 0.03 P-1'
_cod_data_source_file            ic062350d-file005.cif
_cod_data_source_block           CRYSTALS_cif
_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 

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H56 Cl2 F12 N8 Os2 P2'
_cod_original_formula_weight         1462.23
_cod_original_formula_moiety         'C46 H56 Cl2 F12 N8 Os2 P2'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4307847