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_4322771
_publ_section_title
;
 Heterobimetallic (Imido)antimony/Lithium Cages Containing [Sb(NR)3]3-
 Trianions
;
_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            'C70 H86 Li6 N6 O14 Sb2'
_chemical_formula_weight         1520.59
_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                75.31(4)
_cell_angle_beta                 79.02(3)
_cell_angle_gamma                84.33(4)
_cell_formula_units_Z            1
_cell_length_a                   10.435(4)
_cell_length_b                   12.654(5)
_cell_length_c                   14.278(6)
_cell_measurement_temperature    153(2)
_cell_volume                     1787.8(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4720
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             780
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.140
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+4.7571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0767
_refine_ls_wR_factor_obs         0.0730
_reflns_number_observed          4468
_reflns_number_total             4633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971090k_2.cif
_cod_data_source_block           max06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+4.7571P] 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^)+(0.0285P)^2^+4.7571P] 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        1787.8(12)
_cod_database_code               4322771