Rhenium(I) Triscarbonyl Complexes with Redox-Active Amino- and Iminopyridine Ligands: Metal‒Ligand Cooperation as Trigger for the Reversible Binding of CO2 via a Dearmomatization/Rearomatization Reaction Sequence
Stichauer, Rasmus; Helmers, Arne; Bremer, Jennifer; Rohdenburg, Markus; Wark, André; Lork, Enno; Vogt, Matthias; Organometallics 36 (2017) 839–; doi:10.1021/acs.organomet.6b00897

data_4087037
_publ_section_title
;
 Rhenium(I) Triscarbonyl Complexes with Redox-Active Amino- and
 Iminopyridine Ligands: Metal--Ligand Cooperation as Trigger for the
 Reversible Binding of CO2 via a Dearmomatization/Rearomatization Reaction
 Sequence
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              839
_journal_paper_doi               10.1021/acs.organomet.6b00897
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        synthetic
_chemical_formula_moiety         '[Re(ampy)(CO)3Br]'
_chemical_formula_sum            'C16 H14 Br N2 O3 Re'
_chemical_formula_weight         548.40
_chemical_name_common            '[Re(ampy)(CO)3Br]'
_chemical_name_systematic        '[Re(ampy)(CO)3Br]'
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                90.000(5)
_cell_angle_beta                 101.784(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.099(5)
_cell_length_b                   12.674(5)
_cell_length_c                   7.424(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.30
_cell_volume                     1667.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            51653
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.701
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method 'slow diffusion n-hexanes into DCM'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.316
_refine_diff_density_min         -2.361
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+11.1425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                3620
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00897_si_002.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 4087036--4087038.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087037