Thiolates vs. halides as π-donors: the redox-active alkyne complexes [M(SR)L(η-R′CCR′)L′] {M = Mo or W, L = CO or P(OMe)3, L′ = η-C5H5 and Tp′}
Adams, Christopher J.; Baber, Angharad; Boonyuen, Supakorn; Connelly, Neil G.; Diosdado, Beatriz E.; Kantacha, Anob; Orpen, A. Guy; Patrón, Elena; Dalton Transactions  (2009) 9746–9758; doi:10.1039/b912986c

data_7002788
_publ_section_title
;
 Thiolates vs. halides as \p-donors: the redox-active alkyne complexes
 [M(SR)L(\h-R&#x2032;C&#xE002;CR&#x2032;)L&#x2032;] {M = Mo or W, L =
 CO or P(OMe)3, L&#x2032; = \h-C5H5 and Tp&#x2032;}
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9746
_journal_page_last               9758
_journal_paper_doi               10.1039/b912986c
_journal_year                    2009
_chemical_formula_moiety         'C36 H37 B N6 O S W, F6 P'
_chemical_formula_sum            'C36 H37 B F6 N6 O P S W'
_chemical_formula_weight         941.41
_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                81.893(2)
_cell_angle_beta                 81.176(2)
_cell_angle_gamma                83.879(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6440(12)
_cell_length_b                   11.5820(13)
_cell_length_c                   15.6038(18)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.506
_cell_volume                     1874.7(4)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20055
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick ,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                6194
_reflns_number_total             8508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912986c.txt
_cod_data_source_block           13[PF6]
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002788