High versatility of 3,4-dimethyl-1-phenyl-phosphole and 3-methyl-1-phenyl-phosphole as ligands in the reaction with [Re2(CO)8(CH3CN)2] and [Ru3(CO)12]: X-ray structures of [Re2(CO)7(n1:n2:n2-PhPC4H2Me2)], [Re2(CO)7(n1:n2:n2-PhPC4H3Me)] and [Ru2(CO)4(PhPC4H3Me)2]
Yomaira Otero; Alejandro Arce; Ysaura De Sanctis; Ruben Machado; Maria C. Goite; Teresa Gonzalez; Alexander Briceno; Inorganica Chimica Acta 404 (2013) 77–81; doi:

data_1517711
_publ_section_title
;
 High versatility of 3,4-dimethyl-1-phenyl-phosphole and
 3-methyl-1-phenyl-phosphole as ligands in the reaction with
 [Re2(CO)8(CH3CN)2] and [Ru3(CO)12]: X-ray structures of
 [Re2(CO)7(n1:n2:n2-PhPC4H2Me2)], [Re2(CO)7(n1:n2:n2-PhPC4H3Me)] and
 [Ru2(CO)4(PhPC4H3Me)2]
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              77
_journal_page_last               81
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C18 H11 O7 P Re2'
_chemical_formula_weight         742.64
_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
_cell_angle_alpha                105.597(4)
_cell_angle_beta                 92.002(15)
_cell_angle_gamma                108.791(17)
_cell_formula_units_Z            2
_cell_length_a                   9.940(6)
_cell_length_b                   10.231(6)
_cell_length_c                   11.207(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1030.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.774
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11653
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    11.855
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_refine_diff_density_max         2.721
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0020(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   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+4.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3156
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-77-81-2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517711