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_7127740
_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         'C38 H46 Al Cl N2 O2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C39.5 H49 Al Cl4 N2 O2'
_chemical_formula_weight         752.58
_chemical_name_common            'YP bpyLAlCl'
_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                74.736(2)
_cell_angle_beta                 86.924(2)
_cell_angle_gamma                89.597(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1488(2)
_cell_length_b                   17.2230(4)
_cell_length_c                   25.5541(6)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      68.60
_cell_measurement_theta_min      2.66
_cell_volume                     3878.81(16)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_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  0.0771
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52594
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.682
_diffrn_reflns_theta_min         2.659
_diffrn_source                   Sealed-tube
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.237
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1029P)^2^+16.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10110
_reflns_number_total             14100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05652a2.cif
_cod_data_source_block           wt6219_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 

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C79 H98 Al2 Cl8 N4 O4'
_cod_original_formula_weight         1505.17
_cod_original_formula_moiety         '2(C38 H46 Al Cl N2 O2), 3(C H2 Cl2)'
_cod_original_formula_units_Z            2
_cod_database_code               7127740
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              55751
_shelx_hkl_checksum              86517