Syntheses and Structures of Stable 1-Aminoalumole Derivatives
Agou, Tomohiro; Wasano, Tatsuya; Sasamori, Takahiro; Tokitoh, Norihiro; Organometallics 33 (2014) 6963–; doi:10.1021/om501055f

data_4084815
_publ_section_title
;
 Syntheses and Structures of Stable 1-Aminoalumole Derivatives
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6963
_journal_paper_doi               10.1021/om501055f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C22 H46 Al N O Si2'
_chemical_formula_sum            'C22 H46 Al N O Si2'
_chemical_formula_weight         423.76
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.8430(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6677(2)
_cell_length_b                   16.6123(3)
_cell_length_c                   15.1293(3)
_cell_measurement_temperature    103(2)
_cell_volume                     2641.67(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
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_computing_molecular_graphics
;
Yadokari-XG 2011 (Wakita, Nemoto et al., 2011)
;
_computing_publication_material
;
Yadokari-XG 2011 (Wakita, Nemoto et al., 2011)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      103(2)
_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  ccd
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.836
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS - Emprical Correction for Absorption Anisotropy.
Blessing, R. H., Acta Crystallogr., A51, 33-38 (1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0347P)^2^+1.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4522
_reflns_number_total             4908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501055f_si_002.cif
_cod_data_source_block           aminoalumole
_cod_depositor_comments
'Adding full bibliography for 4084814--4084815.cif.'
_cod_database_code               4084815
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-3
_shelx_res_checksum              95183
_shelx_hkl_checksum              1107