CO2 Capture by a Rhenium(I) Complex with the Aid of Triethanolamine
Tatsuki Morimoto; Takuya Nakajima; Shuhei Sawa; Ryoichi Nakanishi; Daisuke Imori; Osamu Ishitani; Journal of the American Chemical Society 135 (2013) 16825–16828; doi:10.1021/ja409271s

data_4121139
_publ_section_title
;
 CO2 Capture by a Rhenium(I) Complex with the Aid of Triethanolamine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16825
_journal_page_last               16828
_journal_paper_doi               10.1021/ja409271s
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C17 H17 F6 N3 O4 P Re'
_chemical_formula_weight         658.51
_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                96.6210(11)
_cell_angle_beta                 96.9056(11)
_cell_angle_gamma                100.0640(11)
_cell_formula_units_Z            4
_cell_length_a                   8.3028(2)
_cell_length_b                   12.4661(4)
_cell_length_c                   21.5717(7)
_cell_measurement_reflns_used    5669
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.5069
_cell_measurement_theta_min      1.6760
_cell_volume                     2161.12(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.8068
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.726
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.777
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.3912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.094
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.638
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.638
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                7083
_reflns_number_total             9383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409271s_si_003.cif
_cod_data_source_block           sawa
_cod_database_code               4121139