Comparative study of new chromium-based catalysts for the selective tri- and tetramerization of ethylene
Härzschel, Stefan; Kühn, Fritz E.; Wöhl, Anina; Müller, Wolfgang; Al-Hazmi, Mohammed H.; Alqahtani, Abdullah M.; Müller, Bernd H.; Peulecke, Normen; Rosenthal, Uwe; Catal. Sci. Technol. 5 (2015) 1678–; doi:10.1039/C4CY01441C

data_1518406
_publ_section_title
;
 Comparative study of new chromium-based catalysts for the selective tri-
 and tetramerization of ethylene
;
_journal_issue                   3
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              1678
_journal_paper_doi               10.1039/C4CY01441C
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C28 H36 N2 P2'
_chemical_formula_weight         462.53
_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
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.551(2)
_cell_angle_beta                 106.145(2)
_cell_angle_gamma                104.953(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4796(4)
_cell_length_b                   15.5902(6)
_cell_length_c                   15.8639(6)
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.18
_cell_volume                     2559.42(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50731
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.7675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                8198
_reflns_number_total             11727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cy01441c2.cif
_cod_data_source_block           ax0352
_cod_depositor_comments          'Adding full bibliography for 1518406.cif.'
_cod_original_cell_volume        2559.42(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518406