Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation
Sohail Muhammad; Veeranna Yempally; Muhammad Anas; Salvador Moncho; Samuel J. Kyran; Edward N. Brothers; Donald J. Darensbourg; Ashfaq A. Bengali; Inorganic Chemistry 51 (2012) 13041–13049; doi:10.1021/ic302182b

data_4331230
_publ_contact_author_address
;Department of Chemistry
Texas A&M University at Qatar
Doha, Qatar
;
_publ_contact_author_email       ashfaq.bengali@qatar.tamu.edu
_publ_contact_author_name        'Ashfaq A. Bengali'
_publ_section_title
;
 Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An
 Experimental and Theoretical Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13041
_journal_page_last               13049
_journal_paper_doi               10.1021/ic302182b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C27 H18 F3 N O4 P Re'
_chemical_formula_weight         694.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                80.378(6)
_cell_angle_beta                 86.014(6)
_cell_angle_gamma                70.116(6)
_cell_formula_units_Z            2
_cell_length_a                   8.371(5)
_cell_length_b                   10.521(6)
_cell_length_c                   15.495(9)
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.29
_cell_volume                     1265.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15166
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.2777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 'Slow evaporation of hexane solution'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                5556
_reflns_number_total             6066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302182b_si_001_1.cif
_cod_data_source_block           RePPh3Complex
_cod_database_code               4331230