Structural studies of Schiff-base [2 + 2] macrocycles derived from 2,2'-oxydianiline and the ROP capability of their organoaluminium complexes.
Yang, Wenxue; Zhao, Ke-Qing; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Elsegood, Mark R. J.; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11990–12005; doi:10.1039/c6dt01997h

data_7039840
_publ_section_title
;
 Structural studies of Schiff-base [2 + 2] macrocycles derived from
 2,2'-oxydianiline and the ROP capability of their organoaluminium
 complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11990
_journal_page_last               12005
_journal_paper_doi               10.1039/c6dt01997h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
C80 H49 Al Cl4 N8 O8, 4(C7 H8)
;
_chemical_formula_sum            'C108 H81 Al Cl4 N8 O8'
_chemical_formula_weight         1787.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.508(7)
_cell_angle_beta                 101.879(7)
_cell_angle_gamma                109.459(7)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    21097
_cell_measurement_temperature    143(2)
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_cell_measurement_theta_min      2.228
_cell_volume                     4401.9(6)
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112'
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_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_number            67195
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.211
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_exptl_absorpt_correction_T_min  0.51393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
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_refine_diff_density_max         0.894
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         20011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1258P)^2^+8.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13161
_reflns_number_total             20011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01997h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7039831--7039842.cif.'
_cod_database_code               7039840
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.930
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_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              64631