C-X bond formation and cleavage in the reactions of the ditungsten hydride complex [W(2)(η(5)-C(5)H(5))(2)(H)(μ-PCy(2))(CO)(2)] with small molecules having multiple C-X bonds (X = C, N, O).
Alvarez, M. Angeles; García, M Esther; Ruiz, Miguel A.; Vega, M. Fernanda; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8294–8297; doi:10.1039/c1dt10871a

data_7016561
_publ_section_title
;
 C-X bond formation and cleavage in the reactions of the ditungsten
 hydride complex [W(2)(\h(5)-C(5)H(5))(2)(H)(\m-PCy(2))(CO)(2)] with
 small molecules having multiple C-X bonds (X = C, N, O).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8294
_journal_page_last               8297
_journal_paper_doi               10.1039/c1dt10871a
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H41 O3 P1 W2'
_chemical_formula_sum            'C32 H41 O3 P W2'
_chemical_formula_weight         872.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.294(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9983(6)
_cell_length_b                   12.3286(6)
_cell_length_c                   17.0691(9)
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.1785
_cell_measurement_theta_min      2.3885
_cell_measurement_wavelength     0.71073
_cell_volume                     2943.4(2)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43580
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  0.5223
_exptl_absorpt_correction_T_min  0.2966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.293
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+13.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4082
_reflns_number_total             5784
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10871a.txt
_cod_data_source_block           compound7R
_cod_database_code               7016561