Crystal Engineering in Ionic Liquids. The Crystal Structures of [Mppyr]3[NdI6] and [Bmpyr]4[NdI6][Tf2N]
Babai, Arash; Mudring, Anja-Verena; Inorganic Chemistry 45 (2006) 4874–4876; doi:10.1021/ic060414e

data_4332468
_publ_section_title
;
 Crystal Engineering in Ionic Liquids. The Crystal Structures of
 [Mppyr]3[NdI6] and [Bmpyr]4[NdI6][Tf2N]
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4874
_journal_page_last               4876
_journal_paper_doi               10.1021/ic060414e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H60 F6 I6 N4 Nd O2 S2'
_chemical_formula_weight         1808.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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                   14.9585(6)
_cell_length_b                   14.9585(6)
_cell_length_c                   28.5391(14)
_cell_measurement_temperature    293(2)
_cell_volume                     6385.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25654
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.833
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00022(6)
_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   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          12.361
_refine_ls_shift/su_mean         0.687
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1835
_reflns_number_total             2759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060414esup1.cif
_cod_data_source_block           abscor
_cod_database_code               4332468