Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl)amine with Visible Light.
Li, Ao; White, Jessica K.; Arora, Karan; Herroon, Mackenzie K.; Martin, Philip D.; Schlegel, H. Bernhard; Podgorski, Izabela; Turro, Claudia; Kodanko, Jeremy J.; Inorganic chemistry 55 (2015) 10–; doi:10.1021/acs.inorgchem.5b02600

data_4344838
_publ_section_title
;
 Selective Release of Aromatic Heterocycles from Ruthenium
 Tris(2-pyridylmethyl)amine with Visible Light.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10
_journal_paper_doi               10.1021/acs.inorgchem.5b02600
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C28 H28 F12 N6 P2 Ru'
_chemical_formula_weight         839.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.013(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5692(11)
_cell_length_b                   9.9426(6)
_cell_length_c                   18.2432(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3182.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            128259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_min         1.161
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1680
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+4.1772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6649
_reflns_number_total             7659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02600_si_002.cif
_cod_data_source_block           ao95_p21ovrc_s
_cod_database_code               4344838
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39890
_shelx_hkl_checksum              46227