Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X-ray Crystallography and Computational Analysis
Nicoline Cloete; Hendrik G. Visser; Ilana Engelbrecht; Matthew J. Overett; William F. Gabrielli; Andreas Roodt; Inorganic Chemistry 52 (2013) 2268–2270; doi:10.1021/ic302578a

data_4334022
_publ_contact_author_address
;
Department of Chemistry
University of the Free State
P.O. Box 339
Bloemfontein
9300
South Africa
;
_publ_contact_author_email       EngelbrechtI@ufs.ac.za
_publ_contact_author_name        'Engelbrecht, Ilana'
_publ_section_title
;
 Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch
 from X-ray Crystallography and Computational Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2268
_journal_page_last               2270
_journal_paper_doi               10.1021/ic302578a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C29 H31 Cl4 Cr N P2, 2(C7 H8), C5 H14 N '
_chemical_formula_sum            'C48 H61 Cl4 Cr N2 P2'
_chemical_formula_weight         921.73
_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_date             2012-09-03T11:44:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.22(2)
_cell_angle_beta                 115.03(3)
_cell_angle_gamma                90.77(3)
_cell_formula_units_Z            2
_cell_length_a                   12.791(3)
_cell_length_b                   13.683(2)
_cell_length_c                   14.921(3)
_cell_measurement_reflns_used    8502
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      1.14
_cell_volume                     2356.9(10)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38057
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.1326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                8397
_reflns_number_total             11740
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302578a_si_001_1.cif
_cod_data_source_block           pm
_cod_database_code               4334022