Yttrium and aluminium complexes bearing dithiodiolate ligands: synthesis and application in cyclic ester polymerization.
Meduri, A.; Cozzolino, M.; Milione, S.; Press, K.; Sergeeva, E.; Tedesco, C.; Mazzeo, M.; Lamberti, M.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17990–18000; doi:10.1039/c5dt02938d

data_7036506
_publ_section_title
;
 Yttrium and aluminium complexes bearing dithiodiolate ligands: synthesis
 and application in cyclic ester polymerization.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17990
_journal_page_last               18000
_journal_paper_doi               10.1039/c5dt02938d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C22 H30 F12 N O3 S2 Si2 Y'
_chemical_formula_sum            'C22 H30 F12 N O3 S2 Si2 Y'
_chemical_formula_weight         793.68
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.476(18)
_cell_angle_beta                 95.111(19)
_cell_angle_gamma                104.21(3)
_cell_formula_units_Z            2
_cell_length_a                   10.584(9)
_cell_length_b                   10.661(9)
_cell_length_c                   14.958(11)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5262
_cell_measurement_theta_min      1.3684
_cell_volume                     1628(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'A. Immirzi, personal communication'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_laue_measured_fraction_full 0.969
_diffrn_reflns_laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18660
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.368
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0101(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0851
_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^)+(0.1222P)^2^+4.9067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5135
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02938d2.cif
_cod_data_source_block           ym4
_cod_depositor_comments          'Adding full bibliography for 7036506.cif.'
_cod_database_code               7036506
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96910