Exploration of Homogeneous Ethylene Dimerization Mediated by Tungsten Mono(imido) Complexes
Messinis, Antonis M.; Wright, William R. H.; Batsanov, Andrei S.; Howard, Judith A. K.; Hanton, Martin J.; Dyer, Philip W.; ACS Catalysis 8 (2018) 11235–; doi:10.1021/acscatal.8b02201

data_4515780
_publ_section_title
;
 Exploration of Homogeneous Ethylene Dimerization Mediated by Tungsten
 Mono(imido) Complexes
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              11235
_journal_paper_doi               10.1021/acscatal.8b02201
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C4 H10 Cl8 N2 W2'
_chemical_formula_sum            'C4 H10 Cl8 N2 W2'
_chemical_formula_weight         737.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-28
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled 2012.07.25 svn.r2431, GUI svn.r4294)
;
_cell_angle_alpha                97.754(3)
_cell_angle_beta                 108.946(3)
_cell_angle_gamma                112.350(4)
_cell_formula_units_Z            1
_cell_length_a                   7.7134(3)
_cell_length_b                   7.8170(3)
_cell_length_c                   7.9908(3)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.2798
_cell_measurement_theta_min      2.8153
_cell_volume                     402.67(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device
'Agilent Technologies, Gemini S Ultra kappa-diffractometer'
_diffrn_measurement_device_type  'Sapphire3 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0389031000
_diffrn_orient_matrix_UB_12      -0.0418026000
_diffrn_orient_matrix_UB_13      0.0615255000
_diffrn_orient_matrix_UB_21      0.0129479000
_diffrn_orient_matrix_UB_22      0.0910885000
_diffrn_orient_matrix_UB_23      0.0458867000
_diffrn_orient_matrix_UB_31      -0.1010207000
_diffrn_orient_matrix_UB_32      -0.0223753000
_diffrn_orient_matrix_UB_33      -0.0613066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10156
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.35
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.575
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.3540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2009/1, R(int)=0.1296 before correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.359
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2463
_reflns_number_total             2654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs8b02201_si_002.cif
_cod_data_source_block           1a
_cod_database_code               4515780
_ccdc_comments                   'redetermination of SEPHAW'