Synthesis of bis(oxazoline)-based rare-earth metal complexes and their catalytic performance in the polymerization of isoprene and polar <i>ortho</i>-methoxystyrene.
You, Shuhao; Shi, Wenyu; Ouyang, Ruoxue; Wang, Yang; Shi, Xiaochao; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10563–10570; doi:10.1039/d4dt01036a

data_7716225
_publ_section_title
;
 Synthesis of bis(oxazoline)-based rare-earth metal complexes and their
 catalytic performance in the polymerization of isoprene and polar
 <i>ortho</i>-methoxystyrene.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10563
_journal_page_last               10570
_journal_paper_doi               10.1039/d4dt01036a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C29 H51 N2 O3 Si2 Y'
_chemical_formula_sum            'C29 H51 N2 O3 Si2 Y'
_chemical_formula_weight         620.80
_chemical_name_systematic        Ph-BOX-Y
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-07 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.529(3)
_cell_angle_beta                 100.532(3)
_cell_angle_gamma                112.138(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3675(12)
_cell_length_b                   11.7613(12)
_cell_length_c                   14.9863(10)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.388
_cell_measurement_theta_min      2.171
_cell_volume                     1651.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0309P)^2^+0.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6298
_reflns_number_total             7598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01036a2.cif
_cod_data_source_block           ph-box-y_a
_cod_depositor_comments
'Adding full bibliography for 7716223--7716225.cif.'
_cod_database_code               7716225
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00D,H00F), C00I(H00G,H00H), C00M(H00N,H00O), C00O(H00S,H00T), C00T(H00,
 HB), C00W(H2AA,HG), C010(H01A,H01B), C011(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00M), C00Q(H00X), C00R(H00Y)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00K(H00I,H00K,H00L), C00N(H00P,H00Q,H00R), C00P(H00U,
 H00V,H00W), C00S(H00Z,H,HA), C00U(H0AA,HC,HD), C00V(H1AA,HE,HF), C00X(H3AA,HH,
 HI), C00Y(H4AA,HJ,HK), C00Z(H5AA,HL,HM)
;
_olex2_submission_special_instructions 'No special instructions were received'