Synthesis and Reactivity of the 17 e-Complex [ReIIBr4(CO)2]2-: A Convenient Entry into Rhenium(II) Chemistry
Fabio Zobi; Lukas Kromer; Bernhard Spingler; Roger Alberto; Inorganic Chemistry 48 (2009) 8965–8970; doi:10.1021/ic901031x

data_4303181
_publ_section_title
;
Synthesis and Reactivity of the 17 e-Complex [ReIIBr4(CO)2]2-: A
Convenient Entry into Rhenium(II) Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8965
_journal_page_last               8970
_journal_paper_doi               10.1021/ic901031x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C14 H8 Br2 N2 O2 Re'
_chemical_formula_weight         582.24
_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                108.991(3)
_cell_angle_beta                 98.681(2)
_cell_angle_gamma                93.262(2)
_cell_formula_units_Z            2
_cell_length_a                   6.66422(18)
_cell_length_b                   9.3217(3)
_cell_length_c                   12.6849(3)
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.34607
_cell_volume                     731.83(4)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16595
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    13.766
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_correction_T_min  0.0728
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3497
_reflns_number_total             4466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901031x_si_001_5.cif
_cod_data_source_block           fz030409
_cod_original_cell_volume        731.83(3)
_cod_database_code               4303181