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_7715159
_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_absolute_configuration unk
_chemical_formula_sum            'C106 H128 Al2 B N5 O5'
_chemical_formula_weight         1616.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_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                 92.943(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8161(4)
_cell_length_b                   21.5593(4)
_cell_length_c                   14.4379(4)
_cell_measurement_reflns_used    13426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6050
_cell_measurement_theta_min      2.7760
_cell_volume                     4605.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30266
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9633
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1419P)^2^+4.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                8301
_reflns_number_total             9633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04333a2.cif
_cod_data_source_block           albiancyncobpin
_cod_depositor_comments
'Adding full bibliography for 7715158--7715163.cif.'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7715159
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              27726