Crystal Structure of a Hexa-Nuclear Al-Complex with Ligands of 3,5-Di-t-butylsalicylate Ions
KAMEI, Yuya; MIZUGUCHI, Jin; X-ray Structure Analysis Online 25 (2009) 81–; doi:10.2116/xraystruct.25.81

data_1551802
_publ_section_title
;
 Crystal Structure of a Hexa-Nuclear Al-Complex with Ligands of
 3,5-Di-t-butylsalicylate Ions
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              81
_journal_paper_doi               10.2116/xraystruct.25.81
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C141 H204 Al6 O33 S3, 8(C2 H6 S O)'
_chemical_formula_sum            'C157 H252 Al6 O41 S11'
_chemical_formula_weight         3305.21
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.1240(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.3525(4)
_cell_length_b                   35.4460(4)
_cell_length_c                   27.9608(7)
_cell_measurement_reflns_used    110818
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.2
_cell_volume                     18009.3(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137284
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7084.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.54
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  15860 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1561
_refine_ls_number_reflns         32183
_refine_ls_number_restraints     169
_refine_ls_R_factor_gt           0.1589
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4370
_reflns_number_gt                24993
_reflns_number_total             32183
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            25_81_1.cif
_cod_data_source_block           '_YNU_071205'
_cod_original_formula_sum        'C157 H252 Al6 O41 S11 '
_cod_database_code               1551802