Formation of Complex Three- and One-Dimensional Interpenetrating Networks within Carbodiimide Chemistry: NCN2‒Coordinated Rare-Earth-Metal Tetrahedra and Condensed Alkali-Metal Iodide Octahedra in Two Novel Lithium Europium Carbodiimide Iodides, LiEu2(NCN)I3 and LiEu4(NCN)3I3
Wuping Liao; Chunhua Hu; Reinhard K. Kremer; Richard Dronskowski; Inorganic Chemistry 43 (2004) 5884–5890; doi:10.1021/ic049432r

data_4311611
_publ_section_title
;
 Formation of Complex Three- and One-Dimensional Interpenetrating Networks
 within Carbodiimide Chemistry: NCN2--Coordinated Rare-Earth-Metal
 Tetrahedra and Condensed Alkali-Metal Iodide Octahedra in Two Novel
 Lithium Europium Carbodiimide Iodides, LiEu2(NCN)I3 and LiEu4(NCN)3I3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5884
_journal_page_last               5890
_journal_paper_doi               10.1021/ic049432r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C3 Eu4 I3 Li N6'
_chemical_formula_weight         1115.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.6575(11)
_cell_length_b                   10.6575(11)
_cell_length_c                   6.8232(10)
_cell_measurement_temperature    293(2)
_cell_volume                     671.17(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8867
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    25.313
_exptl_crystal_colour            orange_red
_exptl_crystal_density_diffrn    5.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.397
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.0031(2)
_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   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+14.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                342
_reflns_number_total             351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049432rsi20040501_020612.cif
_cod_data_source_block           eu-tetr-hexagonal
_cod_original_cell_volume        671.16(14)
_cod_database_code               4311611