Synthesis and Characterization of Amine-Bridged Bis(phenolate) Yttrium Guanidinates and Their Application in the Ring-Opening Polymerization of 1,4-Dioxan-2-one
Zeng, Tinghua; Wang, Yaorong; Shen, Qi; Yao, Yingming; Luo, Yunjie; Cui, Dongmei; Organometallics 33 (2014) 6803–; doi:10.1021/om5008242

data_4084827
_publ_section_title
;
 Synthesis and Characterization of Amine-Bridged Bis(phenolate) Yttrium
 Guanidinates and Their Application in the Ring-Opening Polymerization of
 1,4-Dioxan-2-one
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6803
_journal_paper_doi               10.1021/om5008242
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C53 H90 N5 O2 Y, 0.5(C6H14)'
_chemical_formula_sum            'C56 H97 N5 O2 Y'
_chemical_formula_weight         961.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.832(10)
_cell_angle_beta                 79.535(8)
_cell_angle_gamma                62.203(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0354(4)
_cell_length_b                   12.2623(7)
_cell_length_c                   22.059(2)
_cell_measurement_reflns_used    12366
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2827.8(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25968
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12713
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+4.4864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                8473
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5008242_si_002.cif
_cod_data_source_block           shelxl-02
_cod_depositor_comments
'Adding full bibliography for 4084826--4084829.cif.'
_cod_original_cell_volume        2827.9(3)
_cod_database_code               4084827