Reactivity of 17 e- complex [Re(II)Br4(CO)2]2- with bridging aromatic ligands. Characterization and CO-releasing properties.
Zobi, Fabio; Blacque, Olivier; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4994–5001; doi:10.1039/c1dt10110b

data_7015809
_publ_section_title
;
 Reactivity of 17 e- complex [Re(II)Br4(CO)2]2- with bridging aromatic
 ligands. Characterization and CO-releasing properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4994
_journal_page_last               5001
_journal_paper_doi               10.1039/c1dt10110b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H12 Br N6 O2 Re, C H2 Cl2'
_chemical_formula_sum            'C15 H14 Br Cl2 N6 O2 Re'
_chemical_formula_weight         647.33
_chemical_name_systematic
;
Bromo(dicarbonyl)tris(pyridazine-\k<i>N</i>^1^)rhenium(II) dichloromethane
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.886(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1131(6)
_cell_length_b                   8.5890(6)
_cell_length_c                   28.428(2)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7569
_cell_measurement_theta_min      2.4723
_cell_volume                     1979.9(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinement and analysis of single crystal X-ray diffraction data,
Version 1.70.01. Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12. Spek, A. L. (2003). J. Appl. Cryst. 36,
7-13.
;
_computing_structure_refinement
' SHELXL97. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.'
_computing_structure_solution
' SHELXS97. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.'
_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
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.449
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.692
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.692
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                2024
_reflns_number_total             3484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10110b.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015809