Selective ethylene oligomerisation using supported tungsten mono-imido catalysts
Wright, Christopher M. R.; Williams, Thomas J.; Turner, Zoë R.; Buffet, Jean-Charles; O'Hare, Dermot; Inorganic Chemistry Frontiers 4 (2017) 1048–; doi:10.1039/C7QI00128B

data_4349700
_publ_section_title
;
 Selective ethylene oligomerisation using supported tungsten mono-imido
 catalysts
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1048
_journal_paper_doi               10.1039/C7QI00128B
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C10 H13 Cl4 N O W'
_chemical_formula_sum            'C10 H13 Cl4 N O W'
_chemical_formula_weight         488.86
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1mzdmm
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.9923(3)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     1448.82(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'Ortep III, L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    superflip
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6016
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         5.106
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    8.693
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.237
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3314
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_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0402
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2812
_reflns_number_total             3314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00128b2.cif
_cod_data_source_block           007cw16
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349700
_shelx_estimated_absorpt_t_min   0.180
_shelx_estimated_absorpt_t_max   0.275
_exptl_absorpt_special_details
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_shelxl_version_number           2014-3
_shelx_res_checksum              10932