8-Quinolinolato Gallium Complexes: Iso-selective Initiators for rac-Lactide Polymerization
Clare Bakewell; Andrew J. P. White; Nicholas J. Long; Charlotte K. Williams; Inorganic Chemistry 52 (2013) 12561–12567; doi:10.1021/ic4016756

data_4336576
_publ_section_title
;
 8-Quinolinolato Gallium Complexes: Iso-selective Initiators for
 rac-Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12561
_journal_page_last               12567
_journal_paper_doi               10.1021/ic4016756
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H24 Cl8 Ga2 N4 O5, 0.5(C7 H8)'
_chemical_formula_sum            'C43.5 H28 Cl8 Ga2 N4 O5'
_chemical_formula_weight         1109.74
_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-2013
_cell_angle_alpha                93.477(3)
_cell_angle_beta                 100.573(3)
_cell_angle_gamma                103.620(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4970(3)
_cell_length_b                   13.1531(5)
_cell_length_c                   19.3474(8)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      2.6540
_cell_volume                     2295.26(15)
_computing_cell_refinement       CrysAlisPro,
_computing_data_collection       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13263
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.089
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+2.4980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7134
_reflns_number_total             8938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4016756_si_002_3.cif
_cod_data_source_block           '[(L2Ga)2(mu-O)]'
_cod_original_cell_volume        2295.25(16)
_cod_original_formula_sum        'C43.50 H28 Cl8 Ga2 N4 O5'
_cod_database_code               4336576
_shelxl_version_number           2013-4