Three isomorphous Ln complexes: {[Ln~2~(bt)~6~(bno)(H~2~O)~4~]·bno}~<i>n~</i> (bt is but-2-enoate and bno is 4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide), with Ln = Nd, Er and Y
Ana María Atria; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m490–m493; doi:10.1107/S0108270107045404

data_2016246
_publ_section_title
;
 Three isomorphous Ln complexes:
 {[Ln~2~(bt)~6~(bno)(H~2~O)~4~]&#x00B7;bno}~<i>n~</i> (bt is
 but-2-enoate and bno is 4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide),
 with Ln = Nd, Er and Y
;
_journal_coeditor_code           FA3117
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m490
_journal_page_last               m493
_journal_paper_doi               10.1107/S0108270107045404
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Er2 (C4 H5 O2)6 (C10 H8 N2 O2) (H2 O)4], C10 H8 N2 O2'
_chemical_formula_moiety         'C34 H46 Er2 N2 O18, C10 H8 N2 O2'
_chemical_formula_sum            'C44 H54 Er2 N4 O20'
_chemical_formula_weight         1293.44
_chemical_name_systematic
;
catena-poly[[[di-\m-but-2-enoato-\k^3^O:O,O';\k^3^O,O':O'-bis[diaquadibut-2-\
enoato-\kO;\k^2^O,O'-erbium(III)]]-\m-4,4'-bipyridyl dioxide-\k^2^O:O']
4,4'-bipyridyl dioxide solvate]
;
_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                85.728(2)
_cell_angle_beta                 71.1810(10)
_cell_angle_gamma                69.0990(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1731(9)
_cell_length_b                   12.0358(12)
_cell_length_c                   12.7221(13)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      4.12
_cell_volume                     1240.7(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2001) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.903
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4772
_reflns_number_total             5394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3117.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2016246
_cod_database_fobs_code          2016246