An investigation on the chemistry of the R2P[double bond, length as m-dash]P ligand: reactions of a phosphanylphosphinidene complex of tungsten(vi) with electrophilic reagents.
Grubba, Rafał; Ordyszewska, Anna; Ponikiewski, Łukasz; Gudat, Dietrich; Pikies, Jerzy; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2172–2179; doi:10.1039/c5dt03085d

data_7037033
_publ_section_title
;
 An investigation on the chemistry of the R2P[double bond, length as
 m-dash]P ligand: reactions of a phosphanylphosphinidene complex of
 tungsten(vi) with electrophilic reagents.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2172
_journal_page_last               2179
_journal_paper_doi               10.1039/c5dt03085d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C37 H52 Cl Mo N2 O5 P2 W, C12 H30 O6 Li, C6 H6'
_chemical_formula_sum            'C55 H88 Cl Li Mo N2 O11 P2 W'
_chemical_formula_weight         1337.39
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-06-03T11:17:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.703(3)
_cell_angle_beta                 91.898(3)
_cell_angle_gamma                97.591(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9288(5)
_cell_length_b                   15.1892(6)
_cell_length_c                   16.9523(6)
_cell_measurement_reflns_used    13114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5185
_cell_measurement_theta_min      2.217
_cell_volume                     3247.5(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.045004
_diffrn_orient_matrix_UB_12      0.021294
_diffrn_orient_matrix_UB_13      -0.015661
_diffrn_orient_matrix_UB_21      0.0001635
_diffrn_orient_matrix_UB_22      0.0387167
_diffrn_orient_matrix_UB_23      0.0299883
_diffrn_orient_matrix_UB_31      0.0323692
_diffrn_orient_matrix_UB_32      -0.0183497
_diffrn_orient_matrix_UB_33      0.0257504
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19595
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1349
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0297P)^2^+2.6606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                10162
_reflns_number_total             11415
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt03085d1.cif
_cod_data_source_block           gr12abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037033--7037036.cif.
;
_cod_original_cell_volume        3247.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037033