Bis(oxazoline)-derived N-heterocyclic carbene ligated rare-earth metal complexes: synthesis, structure, and polymerization performance.
Pan, Yu; Zhao, Aijing; Li, Yang; Li, Wenqiang; So, Yat-Ming; Yan, Xiaoming; He, Gaohong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13815–13823; doi:10.1039/c8dt02130a

data_7047013
_publ_section_title
;
 Bis(oxazoline)-derived N-heterocyclic carbene ligated rare-earth metal
 complexes: synthesis, structure, and polymerization performance.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13815
_journal_page_last               13823
_journal_paper_doi               10.1039/c8dt02130a
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration S
_chemical_formula_sum            'C25 H53 N2 O2 Sc Si3'
_chemical_formula_weight         542.92
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   12.604(3)
_cell_length_b                   9.977(2)
_cell_length_c                   13.129(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      3.52
_cell_volume                     1648.8(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12742
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_min         3.518
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 2643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0308P)^2^+0.1322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                5992
_reflns_number_total             6139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02130a2.cif
_cod_data_source_block           Sc
_cod_depositor_comments
'Adding full bibliography for 7047011--7047013.cif.'
_cod_database_code               7047013
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              13923