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_7127741
_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_formula_moiety         'Al C50 H61 N2 O6, 2(C H Cl3)'
_chemical_formula_sum            'C52 H63 Al Cl6 N2 O6'
_chemical_formula_weight         1051.72
_chemical_name_common            YP_bpyLAloCPMAOiPr
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                99.761(10)
_cell_angle_beta                 94.142(11)
_cell_angle_gamma                108.246(11)
_cell_formula_units_Z            2
_cell_length_a                   13.5620(18)
_cell_length_b                   13.8874(16)
_cell_length_c                   15.489(3)
_cell_measurement_reflns_used    3260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.85
_cell_measurement_theta_min      2.92
_cell_volume                     2705.8(7)
_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)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_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  0.2738
_diffrn_reflns_av_unetI/netI     0.2256
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39179
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.602
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   0.7538
_exptl_transmission_factor_min   0.5002
_refine_diff_density_max         0.011
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2895
_refine_ls_R_factor_gt           0.1583
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3909
_refine_ls_wR_factor_ref         0.4757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3204
_reflns_number_total             10859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05652a2.cif
_cod_data_source_block           wt18419_0m_a
_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_original_cell_volume        2705.9(7)
_cod_database_code               7127741
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11225
_shelx_hkl_checksum              58846