Effect of Cocatalysts and Solvent on Selective Ethylene Oligomerization
Vadake Kulangara, Shaneesh; Haveman, Daniel; Vidjayacoumar, Bala; Korobkov, Ilia; Gambarotta, Sandro; Duchateau, Rob; Organometallics 34 (2015) 1203–; doi:10.1021/om501013m

data_4085625
_publ_section_title
;
 Effect of Cocatalysts and Solvent on Selective Ethylene Oligomerization
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1203
_journal_paper_doi               10.1021/om501013m
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C37 H48 Cl Cr N2 O4'
_chemical_formula_weight         672.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.376(11)
_cell_angle_beta                 101.627(12)
_cell_angle_gamma                98.989(11)
_cell_formula_units_Z            2
_cell_length_a                   9.811(2)
_cell_length_b                   13.517(3)
_cell_length_c                   13.571(3)
_cell_measurement_reflns_used    8417
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.87
_cell_volume                     1699.0(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23244
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_min         1.563
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+1.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6275
_reflns_number_total             6977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501013m_si_002.cif
_cod_data_source_block           sg093a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4085625--4085626.cif.
;
_cod_database_code               4085625
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              21501
_shelx_hkl_checksum              64973