Ligand-mediated decarbonylation as an efficient synthetic method to Re(i) and Re(ii) dicarbonyl complexes
Zobi, Fabio; Spingler, Bernhard; Alberto, Roger; Dalton Transactions  (2008) 5287–5289; doi:10.1039/b811766g

data_7004755
_publ_section_title
;
 Ligand-mediated decarbonylation as an efficient synthetic method to
 Re(i) and Re(ii) dicarbonyl complexes
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5287
_journal_page_last               5289
_journal_paper_doi               10.1039/b811766g
_journal_year                    2008
_chemical_formula_sum            'C9 H16 Br2 N3 O4 Re'
_chemical_formula_weight         576.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.936(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2862(6)
_cell_length_b                   14.8528(8)
_cell_length_c                   11.8676(6)
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6725
_cell_measurement_theta_min      2.4559
_cell_volume                     1460.39(15)
_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    'SHELXS-97 (Sheldrick, 1990)'
_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  'Xcalibur Ruby'
_diffrn_measurement_method       '/o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6291
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    13.805
_exptl_absorpt_correction_T_max  0.50000
_exptl_absorpt_correction_T_min  0.22595
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.780
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                3111
_reflns_number_total             6291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811766g.txt
_cod_data_source_block           fz011107
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7004755