Electronic Communication in Dinuclear C4-Bridged Tungsten Complexes
Sergey N. Semenov; Olivier Blacque; Thomas Fox; Koushik Venkatesan; Heinz Berke; Journal of the American Chemical Society 132 (2010) 3115–3127; doi:10.1021/ja909764x

data_4102010
_publ_section_title
;
 Electronic Communication in Dinuclear C4-Bridged Tungsten Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3115
_journal_page_last               3127
_journal_paper_doi               10.1021/ja909764x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C78 H80 Li2 O10 P4 W2'
_chemical_formula_sum            'C78 H80 Li2 O10 P4 W2'
_chemical_formula_weight         1682.88
_chemical_name_systematic
dilithium[(\m-1,4-butadiyne)bis(tricarbonyl{1,2-bis(diphenylphosphino)ethane}tungsten)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.261(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.184(4)
_cell_length_b                   11.7485(11)
_cell_length_c                   21.651(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.55
_cell_volume                     7111.6(16)
_computing_cell_refinement       'IPDS software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS software (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS software (Stoe & Cie, 1999)'
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 1.08.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX - An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.70.01.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f oscillation scan'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  '18 min'
_diffrn_standards_number         300
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                4128
_reflns_number_total             5964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909764x_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        7111.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4102010