Construction of σ-aromatic AlB2 ring via A Borane Coupling with A Dicoordinate Cyclic (Alkyl)(Amino)Aluminyl Anion.
Koshino, Kota; Kinjo, Rei; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03179

data_4134885
_publ_section_title
;
 Construction of \s-aromatic AlB2 ring via A Borane Coupling with A
 Dicoordinate Cyclic (Alkyl)(Amino)Aluminyl Anion.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03179
_journal_year                    2020
_chemical_formula_sum            'C41.5 H74 Al2 N2 Si4'
_chemical_formula_weight         767.34
_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
_cell_angle_alpha                82.540(2)
_cell_angle_beta                 77.864(2)
_cell_angle_gamma                63.527(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1403(6)
_cell_length_b                   12.5843(7)
_cell_length_c                   16.9735(8)
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.7145
_cell_measurement_theta_min      2.4352
_cell_volume                     2267.4(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34658
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker X8 Apex'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9376
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.9023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                6117
_reflns_number_total             9376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03179_si_003.cif
_cod_data_source_block           rei1411_kota_2
_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/rss-feeds/ACS/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 
;
_cod_original_formula_sum        'C41.50 H74 Al2 N2 Si4'
_cod_database_code               4134885
_shelx_res_checksum              44475
_shelx_hkl_checksum              14410