Exploring the reactivity of tungsten bis(imido) dimethyl complexes with methyl aluminium reagents: implications for ethylene dimerization.
Wright, William R. H.; Batsanov, Andrei S.; Howard, Judith A. K.; Tooze, Robert P.; Hanton, Martin J.; Dyer, Philip W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7038–7045; doi:10.1039/c0dt00110d

data_7025995
_publ_section_title
;
 Exploring the reactivity of tungsten bis(imido) dimethyl complexes with
 methyl aluminium reagents: implications for ethylene dimerization.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7038
_journal_page_last               7045
_journal_paper_doi               10.1039/c0dt00110d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H44 Cl2 N2 O2 W'
_chemical_formula_sum            'C28 H44 Cl2 N2 O2 W'
_chemical_formula_weight         695.40
_chemical_name_systematic
; bis(2,6-diisopropylphenyl)imidotungsten dichloride
dimethoxyethane
;
_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                80.84(3)
_cell_angle_beta                 87.75(3)
_cell_angle_gamma                76.79(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5913(14)
_cell_length_b                   16.009(2)
_cell_length_c                   18.714(3)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.26
_cell_volume                     3049.7(8)
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Siemens SMART 1K 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43557
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.2419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2006/1 (Bruker), R(int)=0.098 before correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         17064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+1.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                14904
_reflns_number_total             17064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt00110d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3049.5(7)
_cod_database_code               7025995