Tris(guanidinium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>)cerate(III) trihydrate
Aghabozorg, Hossein; Mohammad Panah, Fahimeh; Sadr-khanlou, Elahe; Acta Crystallographica Section E 62 (2006) m2509–m2511; doi:10.1107/S1600536806034428

data_2210723
_publ_section_title
;
 Tris(guanidinium)
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>)cerate(III)
 trihydrate
;
_journal_coeditor_code           NG2085
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2509
_journal_page_last               m2511
_journal_paper_doi               10.1107/S1600536806034428
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C H6 N3)3 [Ce (C7 H3 N1 O4)3], 3H2 O'
_chemical_formula_moiety         '3C H6 N3 +, C21 H9 Ce1 N3 O12 3-, 3H2 O'
_chemical_formula_sum            'C24 H33 Ce N12 O15'
_chemical_formula_weight         869.74
_chemical_name_systematic
;
Tris(guanidinium) tris(pyridine-2,6-dicarboxylato-\k^3^O,N,O)cerate(III)
trihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.0405(7)
_cell_length_b                   17.1308(7)
_cell_length_c                   20.5597(8)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.20
_cell_volume                     6706.1(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50286
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7608
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0245P)^2^+5.255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4221
_reflns_number_total             7688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2085.cif
_cod_data_source_block           I
_cod_database_code               2210723
_cod_database_fobs_code          2210723