Thermodynamic Hydride Donor Abilities of [HW(CO)4L]- Complexes (L = PPh3, P(OMe)3, CO) and Their Reactions with [C5Me5Re(PMe3)(NO)(CO)]+
William W. Ellis; Rebecca Ciancanelli; Susie M. Miller; James W. Raebiger; M. Rakowski DuBois; Daniel L. DuBois; Journal of the American Chemical Society 125 (2003) 12230–12236; doi:10.1021/ja036524r

data_4114237
_publ_section_title
;
 Thermodynamic Hydride Donor Abilities of [HW(CO)4L]- Complexes (L = PPh3,
 P(OMe)3, CO) and Their Reactions with [C5Me5Re(PMe3)(NO)(CO)]+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12230
_journal_page_last               12236
_journal_paper_doi               10.1021/ja036524r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C58 H46 N O4 P3 W'
_chemical_formula_weight         1097.72
_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                 101.849(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.389(2)
_cell_length_b                   26.182(4)
_cell_length_c                   16.820(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4908.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30975
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.500
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             2208
_refine_diff_density_max         1.985
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0193(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.228
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+2.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                6403
_reflns_number_total             7074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036524rsi20030605_011716.cif
_cod_data_source_block           cu01m
_cod_original_cell_volume        4908.9(14)
_cod_database_code               4114237