Oligomeric Rods of Alkyl- and Hydridogallium Imides
Bethany L. Kormos; Jolin A. Jegier; Paul C. Ewbank; Udo Pernisz; Victor G. Young; Christopher J. Cramer; Wayne L. Gladfelter; Journal of the American Chemical Society 127 (2005) 1493–1503; doi:10.1021/ja045149f

data_4111422
_publ_section_title
;
 Oligomeric Rods of Alkyl- and Hydridogallium Imides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1493
_journal_page_last               1503
_journal_paper_doi               10.1021/ja045149f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C14 H46 Ga2 N4 Si4'
_chemical_formula_sum            'C14 H46 Ga2 N4 Si4'
_chemical_formula_weight         522.35
_chemical_name_common            98312z
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.023(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7657(3)
_cell_length_b                   16.3874(7)
_cell_length_c                   12.2285(5)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.08
_cell_volume                     1355.80(10)
_computing_cell_refinement       'SAINT V4.050 (Bruker, 1998)'
_computing_data_collection       'SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6853
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0272P)^2^+0.8949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2079
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045149fsi20040811_114416.cif
_cod_data_source_block           98312z
_cod_original_cell_volume        1355.8(1)
_cod_database_code               4111422