Different modes of aggregation in organoaluminium and -gallium hydroxylamides.
Mitzel, Norbert W.; Lustig, Christian; Woski, Markus; Dalton transactions (Cambridge, England : 2003)  (2004) 397–401; doi:10.1039/b311781b

data_7013675
_publ_section_title
;
 Different modes of aggregation in organoaluminium and -gallium
 hydroxylamides.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              397
_journal_page_last               401
_journal_paper_doi               10.1039/b311781b
_journal_year                    2004
_chemical_formula_sum            'C20 H48 Ga2 N2 O2'
_chemical_formula_weight         488.04
_chemical_name_common
'Di(tert-butyl)-N,N-dimethylaminoxygallane - Dimer'
_chemical_name_systematic
;
Di(tert-butyl)-N,N-dimethylaminoxygallane - Dimer
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.1676(12)
_cell_angle_beta                 76.1084(9)
_cell_angle_gamma                80.8968(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5724(2)
_cell_length_b                   11.0474(2)
_cell_length_c                   14.2735(3)
_cell_measurement_reflns_used    62090
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.73
_cell_volume                     1256.19(5)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'Nonius-DIP 2020 Software'
_computing_data_reduction        'SCALEPACK, DIPSHEL'
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '8 - 0.73'
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'phi scans 2.0'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62090
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.160
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.525
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+1.6245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5515
_reflns_number_total             6173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311781b.txt
_cod_data_source_block           woski2_(compound_4)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2018-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H24 Ga N O'
_cod_original_formula_weight         244.02
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013675