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_7026520
_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
;
C30 H66 Cl6 Ga6 N6 O12, 2(C H Cl3)
;
_chemical_formula_sum            'C32 H68 Cl12 Ga6 N6 O12'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             09-10-02
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 105.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7870(2)
_cell_length_b                   18.689(2)
_cell_length_c                   11.187(2)
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5088
_cell_measurement_theta_min      3.3279
_cell_volume                     2776.6(6)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15380
_diffrn_reflns_theta_full        26.005
_diffrn_reflns_theta_max         29.551
_diffrn_reflns_theta_min         3.325
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_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.797
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
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    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.73
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6508
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0004985
_refine_ls_shift/su_mean         7.4679356
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1609
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1609
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3348
_reflns_number_total             6519
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1145
_oxford_refine_ls_scale          0.5417(13)
_oxford_reflns_number_all        6508
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smr204 in P 1 21/c 1'
_cod_data_source_file            c0dt00485e.txt
_cod_data_source_block           complex_1
_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      'P 1 21/c 1 '
_cod_database_code               7026520