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_4345057
_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         'C20 H35 Cl2 Ga N2 O'
_chemical_formula_sum            'C20 H35 Cl2 Ga N2 O'
_chemical_formula_weight         460.12
_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   geom
_audit_creation_date             2016-09-27
_audit_creation_method
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.298(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2656(14)
_cell_length_b                   8.7602(5)
_cell_length_c                   22.4718(11)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.54
_cell_volume                     4459.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90
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_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
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_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_min         1.812
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0354 after correction.
The Ratio of minimum to maximum transmission is 0.7889.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10378
_reflns_number_total             12620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02433_si_002.cif
_cod_data_source_block           pm178
_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_original_cell_volume        4458.9(4)
_cod_database_code               4345057
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.450
_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:
 C40(H40A,H40B), C5(H5A,H5B), C36(H36A,H36B), C4(H4A,H4B), C3(H3A,H3B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C14(H14A,H14B,
 H14C), C1(H1A,H1B,H1C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C2(H2A,H2B,
 H2C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C21(H21A,
 H21B,H21C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'