Phosphine-functionalized amidinate ligated rare-earth metal complexes for highly 3,4-selective living polymerization of 1,3-conjugated dienes.
You, Fen; Wang, Jixing; Liu, Hui; Kang, Xiaohui; Shi, Xiaochao; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt04167g

data_7713554
_publ_section_title
;
 Phosphine-functionalized amidinate ligated rare-earth metal complexes for
 highly 3,4-selective living polymerization of 1,3-conjugated dienes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04167g
_journal_year                    2023
_chemical_formula_sum            'C74 H84 B N3 O2 P Sc'
_chemical_formula_weight         1134.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fy8m9
_audit_update_record
;
2023-05-12 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8049(4)
_cell_length_b                   37.9296(13)
_cell_length_c                   13.9080(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.29
_cell_volume                     6524.0(4)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_radiation_monochromator  'Helios MX Multilayer Optic'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            172024
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.862
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         22220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                15215
_reflns_number_total             22220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04167g2.cif
_cod_data_source_block           230322b
_cod_database_code               7713554
_shelx_res_checksum              21098
_shelx_fab_checksum              48540