A dimeric aluminium hydroxide supported by a new disiloxide ligand.
Weichert, Katja; Carlson, Bryan; Reinke, Helmut; Krempner, Clemens; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11513–11515; doi:10.1039/c0dt00507j

data_7026553
_publ_section_title
;
 A dimeric aluminium hydroxide supported by a new disiloxide ligand.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11513
_journal_page_last               11515
_journal_paper_doi               10.1039/c0dt00507j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C60 H176 Al2 O6 Si28'
_chemical_formula_weight         1834.49
_chemical_name_common
;
2-Hydroxy-4,4,7,7-tetrakis(1',2',2',2'-tetramethyl-1'-
trimethylsilyl-disilyl)-2-alumina-1,3-dioxa-4,7-disilacycloheptane
;
_chemical_name_systematic
;
2-Hydroxy-4,4,7,7-tetrakis(1',2',2',2'-tetramethyl-1'-trimethylsilyl-
disilyl)-2-alumina-1,3-dioxa-4,7-disilacycloheptane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.602(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5114(9)
_cell_length_b                   18.1996(10)
_cell_length_c                   25.6540(16)
_cell_measurement_reflns_used    5723
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.19
_cell_volume                     5813.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77499
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.418
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1070P)^2^+9.2025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                7045
_reflns_number_total             11059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00507j.txt
_cod_data_source_block           w313
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7026553