Excited States of Ru(II) and Re(I) Bipyridyl Complexes Attached to Cyclotriphosphazenes: A Synthetic, Spectroscopic, and Computational Study
Raphael Horvath; Carl A. Otter; Keith C. Gordon; Andrew M. Brodie; Eric W. Ainscough; Inorganic Chemistry 49 (2010) 4073–4083; doi:10.1021/ic902171j

data_4315451
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Andrew M. Brodie  
;
_publ_section_title
;
 Excited States of Ru(II) and Re(I) Bipyridyl Complexes Attached to
 Cyclotriphosphazenes: A Synthetic, Spectroscopic, and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4073
_journal_page_last               4083
_journal_paper_doi               10.1021/ic902171j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H25 Cl10 N5 O9 P3 Re'
_chemical_formula_weight         1353.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                105.593(2)
_cell_angle_beta                 98.725(2)
_cell_angle_gamma                98.796(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5198(6)
_cell_length_b                   14.6205(10)
_cell_length_c                   20.7929(14)
_cell_measurement_temperature    190(2)
_cell_volume                     2414.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13857
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.625642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0388P)^2^+10.1487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                7221
_reflns_number_total             8413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902171j_si_001.cif
_cod_data_source_block           c596a_0m
_cod_database_code               4315451