Tris(piperazinediium) bis[tris(pyridine-2,6-dicarboxylato)neodymate(III)] 15.33-hydrate
Derikvand, Zohreh; Aghabozorg, Hossein; Nemati, Andya; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 64 (2008) m350–m351; doi:10.1107/S1600536807068328

data_2217419
_publ_section_title
;
 Tris(piperazinediium)
 bis[tris(pyridine-2,6-dicarboxylato)neodymate(III)] 15.33-hydrate
;
_journal_coeditor_code           BQ2054
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m350
_journal_page_last               m351
_journal_paper_doi               10.1107/S1600536807068328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C4 H12 N2)3 [Nd (C7 H3 N O4)3]2 , 15.33H2 O'
_chemical_formula_moiety
'3C4 H12 N2 2+ , 2C21 H9 N3 Nd O12 3- , 15.33H2 O'
_chemical_formula_sum            'C27 H42.33 N6 Nd O20'
_chemical_formula_weight         915.24
_chemical_name_systematic
;
Tris(piperazinediium) bis[tris(pyridine-2,6-dicarboxylato)neodymiumate(III)]
15.33-hydrate
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   difmap
_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            6
_cell_length_a                   25.5045(9)
_cell_length_b                   25.5045(9)
_cell_length_c                   10.0984(7)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.57
_cell_volume                     5688.7(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            64426
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.806
_refine_diff_density_min         -2.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0630
_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^)+(0.12P)^2^+36P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                7444
_reflns_number_total             9135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2054.cif
_cod_data_source_block           I
_cod_database_code               2217419
_cod_database_fobs_code          2217419