Ligand controlled dioxygen oxidation of rhenium nitrosyl complexes.
Frech, C. M.; Blacque, O.; Schmalle, H. W.; Berke, H.; Dalton transactions (Cambridge, England : 2003)  (2006) 4590–4598; doi:10.1039/b604858g

data_7007424
_publ_section_title
;
 Ligand controlled dioxygen oxidation of rhenium nitrosyl complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4590
_journal_page_last               4598
_journal_paper_doi               10.1039/b604858g
_journal_year                    2006
_chemical_formula_sum            'C57 H60 B F24 N2 O2 P2 Re'
_chemical_formula_weight         1520.02
_chemical_name_common
;
Dinitrosyl-trans-bis(triisopropylphosphine)benzylidene-
rhenium(-I) tetrakis(3,5-bis(trifluoromethyl)phenyl)-borate
;
_chemical_name_systematic
;
Dinitrosyl-trans-bis(triisopropylphosphine)benzylidene-rhenium(-I)
tetrakis(3,5-bis(trifluoromethyl)phenyl)-borate
;
_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                91.674(9)
_cell_angle_beta                 100.282(9)
_cell_angle_gamma                95.462(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8544(7)
_cell_length_b                   17.4738(12)
_cell_length_c                   18.3549(14)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.8
_cell_volume                     3092.3(4)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation scan'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43789
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' image'
_diffrn_standards_interval_time  4.0
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.5867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.632
_refine_diff_density_min         -2.866
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         16823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                13940
_reflns_number_total             16823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604858g.txt
_cod_data_source_block           of2b
_cod_database_code               7007424