Synthesis and Structures of Gallium Amido Imido Phenyl Clusters (PhGa)4(NHiBu)4(NiBu)2 and (PhGa)7(NHMe)4(NMe)5
Bing Luo; Wayne L. Gladfelter; Inorganic Chemistry 41 (2002) 6249–6257; doi:10.1021/ic020093g

data_4318884
_publ_section_title
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 Synthesis and Structures of Gallium Amido Imido Phenyl Clusters
 (PhGa)4(NHiBu)4(NiBu)2 and (PhGa)7(NHMe)4(NMe)5
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6249
_journal_page_last               6257
_journal_paper_doi               10.1021/ic020093g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C51 H66 Ga7 N9'
_chemical_formula_weight         646.58
_chemical_name_common            00247/BL060
_chemical_name_systematic
;
  ?
;
_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                95.795(2)
_cell_angle_beta                 109.347(2)
_cell_angle_gamma                113.013(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4674(13)
_cell_length_b                   15.3881(16)
_cell_length_c                   18.3660(19)
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    173(2)
_cell_volume                     2950.2(5)
_computing_cell_refinement       'Smart, Bruker'
_computing_data_collection       'Smart, Bruker'
_computing_data_reduction        'Saint, Bruker'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Smart CCD, Siemens'
_diffrn_measurement_method       Omega-scans
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25858
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs. R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.5000*P+(0.0466P)^2^+0.0000sin\q/\l]
  where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                7315
_reflns_number_total             13127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020093g_2.cif
_cod_data_source_block           (PhGa)7(NHMe)4(NMe)5(Compound2)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4318884