Oligonuclear Gallium Nitrogen Cage Compounds: Molecular Intermediates on the Way from Gallium Hydrazides to Gallium Nitride
Werner Uhl; Thomas Abel; Elke Hagemeier; Alexander Hepp; Marcus Layh; Babak Rezaeirad; Heinrich Luftmann; Inorganic Chemistry 50 (2011) 325–335; doi:10.1021/ic1019839

data_4324151
_publ_section_title
;
 Oligonuclear Gallium Nitrogen Cage Compounds: Molecular Intermediates on
 the Way from Gallium Hydrazides to Gallium Nitride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic1019839
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C32 H80 Ga8 N8'
_chemical_formula_weight         1134.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.139(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9710(19)
_cell_length_b                   13.1431(13)
_cell_length_c                   19.5065(19)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.559
_cell_measurement_theta_min      2.271
_cell_volume                     4986.0(8)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30392
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.6502
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0285P)^2^+1.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                6482
_reflns_number_total             8096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019839_si_001_5.cif
_cod_data_source_block           sad
_cod_database_code               4324151