Zwitterionic Trivalent (Alkyl)lanthanide Complexes in Ziegler-Type Butadiene Polymerization
Schmidt, Bradley M.; Pindwal, Aradhana; Venkatesh, Amrit; Ellern, Arkady; Rossini, Aaron J.; Sadow, Aaron D.; ACS Catalysis 9 (2018) 827–; doi:10.1021/acscatal.8b04025

data_4515499
_publ_section_title
;
 Zwitterionic Trivalent (Alkyl)lanthanide Complexes in Ziegler-Type
 Butadiene Polymerization
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              827
_journal_paper_doi               10.1021/acscatal.8b04025
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C57 H34 B2 F30 Nd Si3'
_chemical_formula_weight         1538.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.687(6)
_cell_length_b                   12.1443(19)
_cell_length_c                   26.344(4)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      18.4314
_cell_measurement_theta_min      2.2879
_cell_volume                     12561(3)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42618
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.257
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_min         1.037
_diffrn_source                   'conventional X-ray tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.93
_exptl_transmission_factor_min   0.76
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     677
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+221.7487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6242
_reflns_number_total             9022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b04025_si_002.cif
_cod_data_source_block           sad451_sq
_cod_original_cell_volume        12560(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515499
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97749
_shelx_hkl_checksum              9933
_shelx_fab_checksum              95660