Methylaluminoxane-Free Chromium Catalytic System for Ethylene Tetramerization.
Kim, Eun Ho; Lee, Hyun Mo; Jeong, Myoung Sun; Ryu, Ji Yeon; Lee, Junseong; Lee, Bun Yeoul; ACS omega 2 (2017) 765–773; doi:10.1021/acsomega.6b00506

data_4516841
_publ_section_title
;
 Methylaluminoxane-Free Chromium Catalytic System for Ethylene
 Tetramerization.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              765
_journal_page_last               773
_journal_paper_doi               10.1021/acsomega.6b00506
_journal_volume                  2
_journal_year                    2017
_chemical_formula_sum            'C32 H12 Ag B F20 N4'
_chemical_formula_weight         951.14
_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_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.158(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9963(5)
_cell_length_b                   17.0150(8)
_cell_length_c                   19.1408(9)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.29
_cell_volume                     3456.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35717
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.882
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    0.723
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.6756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5163
_reflns_number_total             6607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao6b00506_si_003.cif
_cod_data_source_block           lby86-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516841
_shelxl_version_number           2014-3
_shelx_res_checksum              97113
_shelx_hkl_checksum              79254