Aluminepin: Aluminum Analogues of Borepin and Gallepin
Kengo Yoshida; Taniyuki Furuyama; Chao Wang; Atsuya Muranaka; Daisuke Hashizume; Shuji Yasuike; Masanobu Uchiyama; Journal of Organic Chemistry 77 (2012) 729–732; doi:10.1021/jo201992q

data_4026853
_publ_section_title
;
 Aluminepin: Aluminum Analogues of Borepin and Gallepin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              729
_journal_page_last               732
_journal_paper_doi               10.1021/jo201992q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C20 H25 Al O'
_chemical_formula_sum            'C20 H25 Al O'
_chemical_formula_weight         308.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 107.6543(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.55560(10)
_cell_length_b                   13.4123(2)
_cell_length_c                   14.4803(3)
_cell_measurement_reflns_used    49113
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      1.48
_cell_volume                     1768.43(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-8'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48019
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99660
_exptl_absorpt_correction_T_min  0.97132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+0.9125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                5203
_reflns_number_total             5653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo201992q_si_002.cif
_cod_data_source_block           Al-complex
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4026853