Modulation of the lowest metal-to-ligand charge-transfer state in [Ru(bpy)2(N-N)]2+ systems by changing the N-N from hydrazone to azine: photophysical consequences.
Abrahamsson, Maria; Hammarström, Leif; Tocher, Derek A.; Nag, Samik; Datta, Dipankar; Inorganic chemistry 45 (2006) 9580–9586; doi:10.1021/ic061116k

data_4350540
_publ_section_title
;
 Modulation of the lowest metal-to-ligand charge-transfer state in
 [Ru(bpy)2(N-N)]2+ systems by changing the N-N from hydrazone to azine:
 photophysical consequences.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9580
_journal_page_last               9586
_journal_paper_doi               10.1021/ic061116k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H26 Cl2 N8 O8 Ru'
_chemical_formula_weight         726.50
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 102.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   52.613(3)
_cell_length_b                   10.3927(7)
_cell_length_c                   15.8084(10)
_cell_measurement_temperature    150(2)
_cell_volume                     8433.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36062
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.7478
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.838
_refine_diff_density_rms
;0.106 

data_2

_audit_creation_method            SHELXL-97
_chemical_name_systematic ? 
_chemica 

_diffrn_measured_fraction_theta_max    0.961
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    2.664
_refine_diff_density_min   -0.910
_refine_diff_density_rms    0.131

;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+27.5724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                7849
_reflns_number_total             10073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic061116ksi20060620_100023.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350540