Switching Pathways for Reversible Ligand Photodissociation in Ru(II) Polypyridyl Complexes with Steric Effects
Unjaroen, Duenpen; Chen, Juan; Otten, Edwin; Browne, Wesley R.; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b02521

data_4344994
_publ_section_title
;
 Switching Pathways for Reversible Ligand Photodissociation in Ru(II)
 Polypyridyl Complexes with Steric Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02521
_journal_year                    2017
_chemical_formula_sum            'C27 H27 F12 N7 P2 Ru'
_chemical_formula_weight         840.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.291(3)
_cell_angle_beta                 80.761(3)
_cell_angle_gamma                75.251(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1549(4)
_cell_length_b                   10.3638(4)
_cell_length_c                   16.5618(8)
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.02
_cell_measurement_theta_min      2.76
_cell_volume                     1628.22(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7502
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        54.223
_diffrn_reflns_theta_max         54.223
_diffrn_reflns_theta_min         4.508
_exptl_absorpt_coefficient_mu    5.760
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       platelet
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+18.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2492
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02521_si_003.cif
_cod_data_source_block           cu_molan410b_0m_a
_cod_original_cell_volume        1628.23(12)
_cod_database_code               4344994
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91421
_shelx_hkl_checksum              20420