Copolymerization of CHO/CO<sub>2</sub> catalyzed by a series of aluminum amino-phenolate complexes and insights into structure-activity relationships.
Plommer, Hart; Stein, Laura; Murphy, Jennifer N.; Ikpo, Nduka; Mora-Diez, Nelaine; Kerton, Francesca M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6884–6895; doi:10.1039/d0dt00726a

data_7704228
_publ_section_title
;
 Copolymerization of CHO/CO<sub>2</sub> catalyzed by a series of aluminum
 amino-phenolate complexes and insights into structure-activity
 relationships.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6884
_journal_page_last               6895
_journal_paper_doi               10.1039/d0dt00726a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H68 Al Cl N2 O4'
_chemical_formula_sum            'C42 H68 Al Cl N2 O4'
_chemical_formula_weight         727.41
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.101(2)
_cell_angle_beta                 105.252(2)
_cell_angle_gamma                93.044(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4893(3)
_cell_length_b                   13.7084(4)
_cell_length_c                   15.1276(3)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6920
_cell_measurement_theta_min      1.8160
_cell_volume                     2115.43(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -70.00 110.00   0.50   10.00    --   20.00  54.00   0.00  360
  2  \w    -70.00 110.00   0.50   10.00    --   20.00  54.00  90.00  360
  3  \w    -70.00 110.00   0.50   10.00    --   20.00  54.00 180.00  360
  4  \w    -70.00 110.00   0.50   10.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153088000
_diffrn_orient_matrix_UB_12      -0.0264410000
_diffrn_orient_matrix_UB_13      -0.0523701000
_diffrn_orient_matrix_UB_21      -0.0059889000
_diffrn_orient_matrix_UB_22      -0.0495918000
_diffrn_orient_matrix_UB_23      0.0045757000
_diffrn_orient_matrix_UB_31      -0.0627527000
_diffrn_orient_matrix_UB_32      0.0016387000
_diffrn_orient_matrix_UB_33      -0.0041727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_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     467
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0570P)^2^+1.0759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             8009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00726a2.cif
_cod_data_source_block           mun1077
_cod_depositor_comments
'Adding full bibliography for 7704226--7704229.cif.'
_cod_database_code               7704228
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C42H68AlClN2O2
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.874