Anilido-oxazoline-ligated rare-earth metal complexes: synthesis, characterization and highly cis-1,4-selective polymerization of isoprene.
Pan, Yu; Li, Wenqiang; Wei, Ning-Ning; So, Yat-Ming; Li, Yang; Jiang, Kang; He, Gaohong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3583–3592; doi:10.1039/c8dt04647f

data_7048642
_publ_section_title
;
 Anilido-oxazoline-ligated rare-earth metal complexes: synthesis,
 characterization and highly cis-1,4-selective polymerization of isoprene.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3583
_journal_page_last               3592
_journal_paper_doi               10.1039/c8dt04647f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C31 H51 N2 O2 Sc Si2'
_chemical_formula_weight         584.87
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-21 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7880(8)
_cell_length_b                   9.4205(5)
_cell_length_c                   20.7058(9)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.95
_cell_volume                     3417.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.255
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6759
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0720
_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^)+(0.1234P)^2^+1.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5670
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Sc-MePh-2Me
_cod_depositor_comments
'Adding full bibliography for 7048642--7048645.cif.'
_cod_database_code               7048642
_shelx_shelxl_version_number     2016/6
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