Photoactivatable Organometallic Pyridyl Ruthenium(II) Arene Complexes
Betanzos-Lara, Soledad; Salassa, Luca; Habtemariam, Abraha; Novakova, Olga; Pizarro, Ana M.; Clarkson, Guy J.; Liskova, Barbora; Brabec, Viktor; Sadler, Peter J.; Organometallics 31 (2012) 3466–; doi:10.1021/om201177y

data_4078208
_publ_section_title
;
 Photoactivatable Organometallic Pyridyl Ruthenium(II) Arene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3466
_journal_paper_doi               10.1021/om201177y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C33 H39 F12 N3 O2 P2 Ru'
_chemical_formula_weight         900.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1051(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.90151(12)
_cell_length_b                   18.89949(16)
_cell_length_c                   16.67645(19)
_cell_measurement_reflns_used    26417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      3.20
_cell_volume                     3653.38(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.912
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46164
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10574
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                8575
_reflns_number_total             10574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201177y_si_002.cif
_cod_data_source_block           complex_10
_cod_original_cell_volume        3653.38(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078208