Aminoalkoxo-supported heteroleptic hexanuclear gallium(III) wheel as a synthon for group 13 heterometallics: a rare sol-gel precursor for mixed Al-Ga oxide as support for gold catalysts.
Mishra, Shashank; Jeanneau, Erwann; Daniele, Stéphane; Mendez, Violaine; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7440–7443; doi:10.1039/c0dt00485e

data_7026521
_publ_section_title
;
 Aminoalkoxo-supported heteroleptic hexanuclear gallium(III) wheel as a
 synthon for group 13 heterometallics: a rare sol-gel precursor for mixed
 Al-Ga oxide as support for gold catalysts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7440
_journal_page_last               7443
_journal_paper_doi               10.1039/c0dt00485e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C40 H92 Al4 Ga2 N2 O16, 2(C H Cl3)'
_chemical_formula_sum            'C42 H94 Al4 Cl6 Ga2 N2 O16'
_chemical_formula_weight         1343.25
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-02-05
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                105.179(5)
_cell_angle_beta                 106.877(6)
_cell_angle_gamma                107.593(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7714(7)
_cell_length_b                   13.2782(8)
_cell_length_c                   14.7597(8)
_cell_measurement_reflns_used    22984
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3752
_cell_measurement_theta_min      3.4050
_cell_volume                     1613.5(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41278
_diffrn_reflns_theta_full        26.852
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_min         3.427
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_exptl_absorpt_coefficient_mu    1.195
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.725
_exptl_crystal_size_mid          0.562
_exptl_crystal_size_min          0.425
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9734
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0008636
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 1.52P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1608
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1608
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6264
_reflns_number_total             8225
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.81
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0626
_oxford_refine_ls_scale          5.11(10)
_oxford_reflns_number_all        8225
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smr206 in P 1'
_cod_data_source_file            c0dt00485e.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               7026521