Synthesis, structure and near-infrared photoluminescence of hexanitratoneodymate ionic liquids.
He, Ling; Ji, Shun-Ping; Tang, Ning; Zhao, Ying; Tao, Guo-Hong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2325–2332; doi:10.1039/c4dt03294b

data_7033335
_publ_section_title
;
 Synthesis, structure and near-infrared photoluminescence of
 hexanitratoneodymate ionic liquids.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2325
_journal_page_last               2332
_journal_paper_doi               10.1039/c4dt03294b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(N3 Nd0.5 O9), 3(C5 H9 N2)'
_chemical_formula_sum            'C15 H27 N12 Nd O18'
_chemical_formula_weight         807.73
_chemical_name_systematic        '[C1mim]3Nd(NO3)6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-29
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8108(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9460(3)
_cell_length_b                   14.2772(3)
_cell_length_c                   13.6634(3)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2723
_cell_measurement_theta_min      2.9126
_cell_volume                     3109.11(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -77.00  -44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0486 -178.0000  -60.0000 33

  2 omega   35.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  178.0000 -150.0000 36

  3 omega   -2.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   38.0000    0.0000 89

  4 omega  -49.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  -38.0000 -180.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0222653000
_diffrn_orient_matrix_UB_12      -0.0200380000
_diffrn_orient_matrix_UB_13      -0.0405960000
_diffrn_orient_matrix_UB_21      0.0265930000
_diffrn_orient_matrix_UB_22      0.0238290000
_diffrn_orient_matrix_UB_23      -0.0323664000
_diffrn_orient_matrix_UB_31      0.0279007000
_diffrn_orient_matrix_UB_32      -0.0387115000
_diffrn_orient_matrix_UB_33      0.0011037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12893
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0403P)^2^+1.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3427
_reflns_number_total             6346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03294b2.cif
_cod_data_source_block           111229_s1_jsp
_cod_depositor_comments          'Adding full bibliography for 7033335.cif.'
_cod_database_code               7033335
_chemical_oxdiff_formula         C20H20O6N3Nd1
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32