Triimidazolium tris(pyridine-2,6-dicarboxylato)dysprosate(III) trihydrate
Meng, Lingzong; Duan, Chaowen; Acta Crystallographica Section E 66 (2010) m1291–m1292; doi:10.1107/S1600536810036421

data_2228070
_publ_section_title
;
 Triimidazolium tris(pyridine-2,6-dicarboxylato)dysprosate(III)
 trihydrate
;
_journal_coeditor_code           WM2398
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_page_last               m1292
_journal_paper_doi               10.1107/S1600536810036421
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C3 H5 N2)3 [Dy (C7 H3 N O4)3], 3H2 O'
_chemical_formula_moiety         '3(C3 H5 N2 +), C21 H9 Dy1 N3 O12 3-, 3(H2 O1)'
_chemical_formula_sum            'C30 H30 Dy N9 O15'
_chemical_formula_weight         919.13
_chemical_name_systematic
;
Triimidazolium tris(pyridine-2,6-dicarboxylato)dysprosate(III) trihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.57(3)
_cell_angle_beta                 85.64(3)
_cell_angle_gamma                67.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.939(2)
_cell_length_b                   12.099(2)
_cell_length_c                   14.070(3)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1712.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27464
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.6009
_exptl_absorpt_correction_T_min  0.5040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0314P)^2^+1.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                7223
_reflns_number_total             7447
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        1712.7(6)
_cod_database_code               2228070
_cod_database_fobs_code          2228070