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_4324152
_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            'C33 H49 F Ga4 N7'
_chemical_formula_weight         841.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.8820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8919(7)
_cell_length_b                   16.2658(5)
_cell_length_c                   19.4090(6)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.4605
_cell_measurement_theta_min      3.3405
_cell_volume                     7178.4(4)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42744
_diffrn_reflns_theta_full        73.05
_diffrn_reflns_theta_max         73.05
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  0.6427
_exptl_absorpt_correction_T_min  0.2846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         13603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+10.7993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                12362
_reflns_number_total             13603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019839_si_001_6.cif
_cod_data_source_block           sad1
_cod_database_code               4324152