Light-Induced Geometrical Changes in Acyclic Ruthenium(II) Complexes and Their Ruthena−Macrocyclic Analogues
Bonnet, Sylvestre; Collin, Jean-Paul; Sauvage, Jean-Pierre; Inorganic Chemistry 46 (2007) 10520–10533; doi:10.1021/ic700734q

data_4333338
_publ_section_title
;
 Light-Induced Geometrical Changes in Acyclic Ruthenium(II) Complexes and
 Their Ruthena&#x2212;Macrocyclic Analogues
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10520
_journal_page_last               10533
_journal_paper_doi               10.1021/ic700734q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C61 H50 F12 N6 O2 P2 Ru'
_chemical_formula_sum            'C61 H50 F12 N6 O2 P2 Ru'
_chemical_formula_weight         1290.12
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.9568(2)
_cell_length_b                   25.9568(2)
_cell_length_c                   37.3385(5)
_cell_measurement_reflns_used    18654
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     25157.0(4)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  18654 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 =  1.5 deg 1 scans of   50 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00   86 frames
 Set 2 Theta =   -8.40 Kappa =  -35.00 Phi   =    0.00   68 frames
 Friedel pairs were averaged. Internal R = 0.05
;
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18654
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             10496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.366
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     745
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.151
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                7494
_reflns_number_total             18654
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic700734qsup1.cif
_cod_data_source_block           st1554
_cod_original_cell_volume        25157.1(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4333338