Reactions of the Unsaturated Ditungsten Anion [W2Cp2(μ-PCy2)(μ-CO)2]−with C- and P-Based Electrophiles
Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Vega, M. Fernanda; Organometallics 34 (2015) 870–; doi:10.1021/om501202j

data_4085545
_publ_section_title
;
 Reactions of the Unsaturated Ditungsten Anion
 [W2Cp2(\m-PCy2)(\m-CO)2]&#x2212;with C- and P-Based Electrophiles
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              870
_journal_paper_doi               10.1021/om501202j
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C36 H42 O5 P2 W2'
_chemical_formula_sum            'C36 H42 O5 P2 W2'
_chemical_formula_weight         984.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-02-05T19:23:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.364(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7028(9)
_cell_length_b                   17.3517(9)
_cell_length_c                   20.8432(12)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.8775
_cell_measurement_theta_min      2.347
_cell_measurement_wavelength     0.71073
_cell_volume                     6801.1(6)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0905
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44656
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    6.896
_exptl_absorpt_correction_T_max  0.5790
_exptl_absorpt_correction_T_min  0.4927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                5176
_reflns_number_total             6969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501202j_si_002.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4085545.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4085545