Photochemical Ligand Substitution Reactions of fac-[Re(bpy)(CO)3Cl] and Derivatives
Shunsuke Sato; Akiko Sekine; Yuji Ohashi; Osamu Ishitani; Ana Maria Blanco-Rodríguez; Vlček, Jr., Antonín; Taiju Unno; Kazuhide Koike; Inorganic Chemistry 46 (2007) 3531–3540; doi:10.1021/ic0621603

data_4307673
_publ_section_title
;
Photochemical Ligand Substitution Reactions of fac-[Re(bpy)(CO)3Cl] and
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3531
_journal_page_last               3540
_journal_paper_doi               10.1021/ic0621603
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H26 F6 N3 O5.35 P2 Re'
_chemical_formula_weight         750.58
_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                108.65(4)
_cell_angle_beta                 72.22(3)
_cell_angle_gamma                103.68(4)
_cell_formula_units_Z            2
_cell_length_a                   13.881(15)
_cell_length_b                   13.202(17)
_cell_length_c                   8.397(9)
_cell_measurement_temperature    273(2)
_cell_volume                     1372(3)
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAPID'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6091
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.509
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.713
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+15.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                5488
_reflns_number_total             6091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0621603si20061113_113614.cif
_cod_data_source_block           4
_cod_database_code               4307673