Novel Corrugated In9 Anionic Layer in Li2Y5In9: Square Pyramidal In5 Clusters Interconnected by Unusual Butterfly In4 Clusters
Zhong-Ming Sun; Jiang-Gao Mao; Da-Chun Pan; Inorganic Chemistry 44 (2005) 6545–6549; doi:10.1021/ic050462j

data_4309584
_publ_section_title
;
Novel Corrugated In9 Anionic Layer in Li2Y5In9: Square Pyramidal
In5 Clusters Interconnected by Unusual Butterfly In4 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6545
_journal_page_last               6549
_journal_paper_doi               10.1021/ic050462j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'In9 Li2 Y5'
_chemical_formula_weight         1491.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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            4
_cell_length_a                   10.1242(4)
_cell_length_b                   10.1242(4)
_cell_length_c                   15.1091(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1548.67(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11904
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_time  <1.0%
_exptl_absorpt_coefficient_mu    31.556
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'Multi-Scan Method'
_exptl_crystal_colour            silver_gray
_exptl_crystal_density_diffrn    6.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.00060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0115P)^2^+23.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                978
_reflns_number_total             1072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050462jsi20050516_111701.cif
_cod_data_source_block           Y5Li2In9
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4309584