Unique structural isomerism involving tetrazole and amide/azide derivatives of gallium
Hardman, Ned J.; Power, Philip P.; Chemical Communications  (2001) 1184–; doi:10.1039/b100466m

data_7114668
_publ_section_title
;
 Unique structural isomerism involving tetrazole and amide/azide
 derivatives of gallium
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1184
_journal_paper_doi               10.1039/b100466m
_journal_year                    2001
_chemical_formula_sum            'C35 H59 Ga N6 Si2'
_chemical_formula_weight         689.78
_chemical_melting_point          160
_chemical_name_common            NacNacGaN(SiMe3)2(N3)
_chemical_name_systematic
;

?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1655(8)
_cell_length_b                   17.8134(7)
_cell_length_c                   21.2546(9)
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.45
_cell_volume                     7635.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12263
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;? SADABS: an empirical absorption program by G. M. Sheldrick

using the method described by Blessing, R. H.; Acta Cryst.

A51, 1995, 33.

;
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      5994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         12263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0542P)^2^+4.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                9374
_reflns_number_total             12263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100466m.txt
_cod_data_source_block           nh12
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               7114668