Unsymmetrical diarylamido-based rare-earth alkyl complexes: their synthesis and catalytic performance in isoprene polymerization.
Ren, Wenhui; Liu, Hui; You, Fen; Mao, Pengjuan; So, Yat-Ming; Kang, Xiaohui; Shi, Xiaochao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1334–1343; doi:10.1039/d0dt04040a

data_7706121
_publ_section_title
;
 Unsymmetrical diarylamido-based rare-earth alkyl complexes: their
 synthesis and catalytic performance in isoprene polymerization.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1334
_journal_page_last               1343
_journal_paper_doi               10.1039/d0dt04040a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C35 H52.5 N2 O2 S Si2 Y'
_chemical_formula_weight         710.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-10 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                86.602(2)
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_cell_angle_gamma                85.085(2)
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_cell_length_b                   11.6568(3)
_cell_length_c                   14.7462(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.32
_cell_volume                     1869.65(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22702
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7884
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0438P)^2^+0.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7325
_reflns_number_total             7884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04040a3.cif
_cod_data_source_block           90614b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706120--7706123.cif.'
_cod_original_formula_sum        'C35 H52.50 N2 O2 S Si2 Y'
_cod_database_code               7706121
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              26949