Heterobimetallic (Imido)antimony/Lithium Cages Containing [Sb(NR)3]3- Trianions
Michael A. Beswick; Nick Choi; Christopher N. Harmer; Alexander D. Hopkins; Mary McPartlin; Michael A. Paver; Paul R. Raithby; Alexander Steiner; Mustafa Tombul; Dominic S. Wright; Inorganic Chemistry 37 (1998) 2177–2182; doi:10.1021/ic971090k

data_4322772
_publ_section_title
;
 Heterobimetallic (Imido)antimony/Lithium Cages Containing [Sb(NR)3]3-
 Trianions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2177
_journal_page_last               2182
_journal_paper_doi               10.1021/ic971090k
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C54 H94 Li6 N8 Sb2'
_chemical_formula_weight         1140.51
_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
_cell_angle_alpha                111.52(3)
_cell_angle_beta                 95.38(3)
_cell_angle_gamma                115.22(3)
_cell_formula_units_Z            1
_cell_length_a                   12.758(4)
_cell_length_b                   13.175(6)
_cell_length_c                   11.014(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1487.7(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1850
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.947
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             594
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+3.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1322
_refine_ls_wR_factor_obs         0.1168
_reflns_number_observed          1499
_reflns_number_total             1682
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971090k_3.cif
_cod_data_source_block           dw9709
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+3.0955P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+3.0955P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1487.8(9)
_cod_database_code               4322772