Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-μ-croconato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[tetraaqua(croconato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]
Atria, Ana María; Morel, Mauricio; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m17–m21; doi:10.1107/S0108270110052893

data_2017941
_publ_section_title
;
 Bis(2,6-diamino-1<i>H</i>-purin-3-ium)
 di-\m-croconato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'';\k^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[tetraaqua(croconato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m17
_journal_page_last               m21
_journal_paper_doi               10.1107/S0108270110052893
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H7 N6)2 [Nd2 (C5 O5) (H2 O1)8]'
_chemical_formula_moiety         '2(C5 H7 N6 +), C20 H16 Nd2 O28 2-'
_chemical_formula_sum            'C30 H30 N12 Nd2 O28'
_chemical_formula_weight         1295.14
_chemical_name_systematic
;
Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-\m-croconato-
\k^3^<i>O<i>,<i>O<i>':<i>O<i>'';\k^3^<i>O<i>:<i>O<i>',<i>O<i>''-
bis[tetraaqua(croconato-\k^2^<i>O<i>,<i>O<i>')neodymium(III)]
;
_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                89.133(3)
_cell_angle_beta                 69.418(2)
_cell_angle_gamma                82.740(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0999(5)
_cell_length_b                   9.5912(5)
_cell_length_c                   12.3272(7)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.30
_cell_volume                     998.66(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.295
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                4089
_reflns_number_total             4379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3042.cif
_cod_data_source_block           I
_cod_original_cell_volume        998.66(9)
_cod_database_code               2017941
_cod_database_fobs_code          2017941