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_4334023
_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         'C30 H31 Cl2 N P2 Pt'
_chemical_formula_sum            'C30 H31 Cl2 N P2 Pt'
_chemical_formula_weight         733.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2009-07-20T13:40:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0839(9)
_cell_length_b                   17.2379(16)
_cell_length_c                   14.8418(12)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.36
_cell_volume                     2789.8(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43257
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    5.357
_exptl_absorpt_correction_T_max  0.4406
_exptl_absorpt_correction_T_min  0.1814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+4.9625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                6065
_reflns_number_total             6929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302578a_si_001_2.cif
_cod_data_source_block           7lnc1_0m
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4334023