Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
Choualeb, A.; Maccaroni, E.; Blacque, O.; Schmalle, H. W.; Berke, H.; Organometallics 27 (2008) 3474–; doi:10.1021/om7011024

data_4070877
_publ_section_title
;
 Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3474
_journal_paper_doi               10.1021/om7011024
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C6 H9 Br2 N4 O Re, C2 H3 N'
_chemical_formula_sum            'C8 H12 Br2 N5 O Re'
_chemical_formula_weight         540.25
_chemical_name_systematic
;
 Cis-dibromo-nitrosyl-tris(acetonitrile)rhenium acetonitrile solvate
;
_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_date             2005-03-31T13:59:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2007-10-25 # Formatted by publCIF
;
_cell_angle_alpha                86.04(2)
_cell_angle_beta                 82.60(2)
_cell_angle_gamma                85.370(19)
_cell_formula_units_Z            2
_cell_length_a                   8.1046(13)
_cell_length_b                   9.4947(15)
_cell_length_c                   10.0314(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.95
_cell_volume                     761.7(2)
_computing_cell_refinement       'IPDS software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS software (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS software (Stoe & Cie, 1999)'
_computing_molecular_graphics
' Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.'
_computing_publication_material
; Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.
  Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
   refinement. University of G\"ottingen, Germany.
;
_computing_structure_refinement
; Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
   refinement. University of G\"ottingen, Germany.
;
_computing_structure_solution
; Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
   University of G\"ottingen, Germany.
;
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f rotation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12842
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  4
_diffrn_standards_number         156
_exptl_absorpt_coefficient_mu    13.216
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.058
_refine_diff_density_min         -4.187
_refine_diff_density_rms         0.34
_refine_ls_extinction_coef       0.0172(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.06
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+1.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.12
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                3286
_reflns_number_total             4210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           1a
_cod_original_cell_volume        761.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070877