The contrasting chemical reactivity of potent isoelectronic iminopyridine and azopyridine osmium(ii) arene anticancer complexes
Fu, Ying; Romero, María J.; Habtemariam, Abraha; Snowden, Michael E.; Song, Lijiang; Clarkson, Guy J.; Qamar, Bushra; Pizarro, Ana M.; Unwin, Patrick R.; Sadler, Peter J.; Chemical Science 3 (2012) 2485–; doi:10.1039/c2sc20220d

data_1556345
_publ_section_title
;
 The contrasting chemical reactivity of potent isoelectronic iminopyridine
 and azopyridine osmium(ii) arene anticancer complexes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2485
_journal_paper_doi               10.1039/c2sc20220d
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C22.5 H27 Cl F6 I N2 O2 Os P'
_chemical_formula_weight         854.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                95.3980(19)
_cell_angle_beta                 103.654(2)
_cell_angle_gamma                97.2625(19)
_cell_formula_units_Z            4
_cell_length_a                   11.3168(3)
_cell_length_b                   13.0498(3)
_cell_length_c                   19.2278(4)
_cell_measurement_reflns_used    14468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      3.09
_cell_volume                     2714.50(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24068
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.429
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12572
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                9981
_reflns_number_total             12572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20220d.txt
_cod_data_source_block           fy20
_cod_original_cell_volume        2714.50(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22.50 H27 Cl F6 I N2 O2 Os P'
_cod_database_code               1556345