Diimidazolium aquapentakis(nitrato)neodymate(III)
Zhang, Hui; Wu, Yanmei; Fang, Liang; Acta Crystallographica Section E 62 (2006) m854–m856; doi:10.1107/S1600536806010373

data_2208640
_publ_section_title
;
 Diimidazolium aquapentakis(nitrato)neodymate(III)
;
_journal_coeditor_code           JH2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m854
_journal_page_last               m856
_journal_paper_doi               10.1107/S1600536806010373
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[(C3 H5 N2)2 Nd (N O3)5 (H2 O)]'
_chemical_formula_moiety         'H2 N5 Nd O16, 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H12 N9 Nd O16'
_chemical_formula_weight         610.49
_chemical_name_systematic
;
Diimidazolium Neodymium Pentakis(nitrate(V)) Hydrate
;
_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
_cell_angle_alpha                89.37(3)
_cell_angle_beta                 89.49(3)
_cell_angle_gamma                63.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3817(15)
_cell_length_b                   7.8831(16)
_cell_length_c                   18.073(4)
_cell_measurement_reflns_used    4652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.13
_cell_volume                     938.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;ORTEP-III (Farrugia, 1997) and
DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12985
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.873
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT; Bruker, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.463
_refine_ls_extinction_coef       0.0174(5)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.3143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                4530
_reflns_number_total             4652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2208640
_cod_database_fobs_code          2208640