Photochemical or Thermal Chelate Exchange in the Ruthenium Coordination Sphere of Complexes of the Ru(phen)2L Family (L = Diimine or Dinitrile Ligands)
Etienne Baranoff; Jean-Paul Collin; Junko Furusho; Yoshio Furusho; Anne-Chantal Laemmel; Jean-Pierre Sauvage; Inorganic Chemistry 41 (2002) 1215–1222; doi:10.1021/ic011014o

data_4317654
_publ_section_title
;
 Photochemical or Thermal Chelate Exchange in the Ruthenium Coordination
 Sphere of Complexes of the Ru(phen)2L Family (L = Diimine or Dinitrile
 Ligands)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1215
_journal_page_last               1222
_journal_paper_doi               10.1021/ic011014o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C50 H38 F12 N6 P2 Ru'
_chemical_formula_sum            'C50 H38 F12 N6 P2 Ru'
_chemical_formula_weight         1113.90
_chemical_name_systematic        ' ?'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5015(5)
_cell_length_b                   17.5833(4)
_cell_length_c                   18.1465(5)
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     4627.1(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
   10435 reflections were collected using program Collect
  ("Collect" Data collection software, Nonius B.V., 1998)
  The conditions were as follow : crystal to detector distance =  36. mm.
  Scan angle =  1.9 deg 1 scans of   40 sec per frame.
  Data collection was divided into  2 set(s)
  with the following starting angles and number of frames :

  Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00   70 frames
  Set 2 Theta =   -6.40 Kappa =  -34.00 Phi   =    0.00   41 frames
  Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10435
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.123
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   21.966
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     640
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.847
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                4129
_reflns_number_total             5869
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic011014o_2.cif
_cod_data_source_block           st520
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4317654