A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide.
Kremer, Alexandre B.; Andrews, Ryan J.; Milner, Matthew J.; Zhang, Xu R.; Ebrahimi, Tannaz; Patrick, Brian O.; Diaconescu, Paula L.; Mehrkhodavandi, Parisa; Inorganic chemistry 56 (2017) 1375–1385; doi:10.1021/acs.inorgchem.6b02433

data_4345059
_publ_section_title
;
 A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for
 Ring-Opening Polymerization of Lactide.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1375
_journal_page_last               1385
_journal_paper_doi               10.1021/acs.inorgchem.6b02433
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C27 H42 Cl Ga N2 O2'
_chemical_formula_sum            'C27 H42 Cl Ga N2 O2'
_chemical_formula_weight         531.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.037(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7473(7)
_cell_length_b                   16.7022(8)
_cell_length_c                   12.3646(6)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.87
_cell_volume                     2728.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.126
_diffrn_reflns_theta_min         1.541
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8744.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0327
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6874
_reflns_number_total             8001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02433_si_002.cif
_cod_data_source_block           pm181
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345056--4345059.cif.
;
_cod_database_code               4345059
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.531
_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, All O(H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 C21-H2
 1.855281 with sigma of 0.02
 Ga1-H2
 2.449292 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C20(H20A,H20B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C23(H23), C24(H24), C27(H27), C26(H26), C25(H25), C21(H21)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C),
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              49734
_shelx_hkl_checksum              16545
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'