Mechanistic insight into initiation and regioselectivity in the copolymerization of epoxides and anhydrides by Al complexes.
Popowski, Yanay; Moreno, Juan J.; Nichols, Asa W.; Hooe, Shelby L.; Bouchey, Caitlin J.; Rath, Nigam P.; Machan, Charles W.; Tolman, William B.; Chemical communications (Cambridge, England) 56 (2020) 14027–14030; doi:10.1039/d0cc05652a

data_7127743
_publ_section_title
;
 Mechanistic insight into initiation and regioselectivity in the
 copolymerization of epoxides and anhydrides by Al complexes.
;
_journal_issue                   90
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14027
_journal_page_last               14030
_journal_paper_doi               10.1039/d0cc05652a
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C50 H65 Al N2 O6), C 37 H49 Al N2 O3'
_chemical_formula_sum            'C137 H179 Al3 N6 O15'
_chemical_formula_weight         2230.80
_chemical_name_common            'YP salphLAl(oCHCA-OiPr)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7869(7)
_cell_length_b                   30.5983(9)
_cell_length_c                   21.2437(7)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      3.19
_cell_volume                     14812.0(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX 3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 860) (Huebschle, C. B. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.631
_diffrn_reflns_theta_min         2.888
_diffrn_source                   Sealed-tube
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.68(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         15150
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+29.3290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2518
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10799
_reflns_number_total             15150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05652a2.cif
_cod_data_source_block           t2620_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7127743
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              33765
_shelx_hkl_checksum              87505
_shelx_fab_checksum              43973