Diversity of transformation of heteroallenes on acenaphthene-1,2-diimine aluminum oxide.
Koptseva, Tatyana S.; Skatova, Alexandra A.; Moskalev, Mikhail V.; Rumyantcev, Roman V.; Fedushkin, Igor L.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4643–4651; doi:10.1039/d3dt04333a

data_7715162
_publ_section_title
;
 Diversity of transformation of heteroallenes on acenaphthene-1,2-diimine
 aluminum oxide.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4643
_journal_page_last               4651
_journal_paper_doi               10.1039/d3dt04333a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C84 H88 Al2 B2 N4 O7'
_chemical_formula_sum            'C84 H88 Al2 B2 N4 O7'
_chemical_formula_weight         1341.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.077(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   22.1044(18)
_cell_length_c                   13.1216(10)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.224
_cell_measurement_theta_min      2.342
_cell_volume                     3725.5(5)
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_computing_data_collection       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
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_computing_structure_solution    SHELXT-2018/2
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            84321
_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         26.022
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CAP 42.76a. Analytical numeric absorption correction using a multifaceted
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7335
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0536P)^2^+4.1638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4872
_reflns_number_total             7335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04333a2.cif
_cod_data_source_block           albianbcat
_cod_depositor_comments
'Adding full bibliography for 7715158--7715163.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715162
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              74489