Two isomorphous crotonatolanthanide complexes: tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)Ln]–2,6-diaminopurine (1/2) (Ln = Dy and Ho)
Atria, Ana María; Astete, Alan; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) m411–m414; doi:10.1107/S0108270109037512

data_2017380
_publ_section_title
;
 Two isomorphous crotonatolanthanide complexes:
 tetra-\m-but-2-enoato-bis[diaqua(but-2-enoato)Ln]--2,6-diaminopurine
 (1/2) (Ln = Dy and Ho)
;
_journal_coeditor_code           FG3130
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m411
_journal_page_last               m414
_journal_paper_doi               10.1107/S0108270109037512
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ho2 (C4 H5 O2)6 (H2 O)4], 2C5 H6 N6'
_chemical_formula_moiety         'C24 H38 Ho2 O16, 2(C5 H6 N6)'
_chemical_formula_sum            'C34 H50 Ho2 N12 O16'
_chemical_formula_weight         1212.72
_chemical_name_systematic
;
tetra-\m-but-2-enoato-bis[diaqua(\m~2~-but-2-enoato)holmium(III)]--2,6-
diaminopurine (1/2)
;
_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                101.360(3)
_cell_angle_beta                 107.537(4)
_cell_angle_gamma                106.518(4)
_cell_formula_units_Z            1
_cell_length_a                   8.644(2)
_cell_length_b                   11.141(3)
_cell_length_c                   13.412(3)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.02
_cell_volume                     1122.9(5)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.889
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  .65
_exptl_absorpt_correction_T_min  .40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.523
_refine_diff_density_min         -1.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.9935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                4337
_reflns_number_total             4612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3130.cif
_cod_data_source_block           II
_cod_database_code               2017380