Photochemical and thermal ligand exchange in a ruthenium(II) complex based on a scorpionate terpyridine ligand
Jean-Pierre Sauvage; Jean-Paul Collin; Emma R. Schofield; Chemical communications (Cambridge, England)  (2003) –; doi:10.1039/b210607h

data_7103938
_publ_section_title
;
Photochemical and thermal ligand exchange in a 
ruthenium(II) complex based on a scorpionate terpyridine ligand
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b210607h
_journal_year                    2003
_chemical_formula_moiety         'C48 H44 F12 N6 O3 P2 Ru'
_chemical_formula_sum            'C48 H44 F12 N6 O3 P2 Ru'
_chemical_formula_weight         1143.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.074(5)
_cell_angle_beta                 81.099(5)
_cell_angle_gamma                80.222(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5547(3)
_cell_length_b                   15.5888(5)
_cell_length_c                   18.1759(7)
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.4
_cell_volume                     2494.4(1)
_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
;
14511 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  270 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -4.70 Kappa = -167.00 Phi   =    0.00   24 frames
Friedel pairs were averaged. Internal R = 0.06
;
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14511
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.920
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     661
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.187
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/esd_mean        0.020
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.461
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                5115
_reflns_number_total             10704
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b210607h.txt
_cod_data_source_block           st954
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103938