Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate
Atria, Ana María; Astete, Alan; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section E 67 (2011) m1191–m1192; doi:10.1107/S1600536811028558

data_2231405
_publ_section_title
;
 Di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)]
 2,6-diaminopurine disolvate
;
_journal_coeditor_code           BT5580
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1191
_journal_page_last               m1192
_journal_paper_doi               10.1107/S1600536811028558
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C4 H5 O2)6 (H2 O)4], 2C5 H6 N6'
_chemical_formula_moiety         'C24 H38 Nd2 O16, 2(C5 H6 N6)'
_chemical_formula_sum            'C34 H50 N12 Nd2 O16'
_chemical_formula_weight         1171.34
_chemical_name_systematic
;
Di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)]
2,6-diaminopurine disolvate
;
_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                101.230(9)
_cell_angle_beta                 107.522(11)
_cell_angle_gamma                106.591(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6441(2)
_cell_length_b                   11.1173(3)
_cell_length_c                   13.3944(3)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.86
_cell_volume                     1119.49(15)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (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 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0304P)^2^+1.1713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                4663
_reflns_number_total             4941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5580.cif
_cod_data_source_block           I
_cod_original_cell_volume        1119.51(15)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50  N12 Nd2 O16'
_cod_database_code               2231405
_cod_database_fobs_code          2231405