Structural trends in a series of isostructural lanthanide‒copper metallacrown sulfates (Ln^III^ = Pr, Nd, Sm, Eu, Gd, Dy and Ho): hexaaquapentakis[μ~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III) heptaaquapentakis[μ~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III) sulfate hexahydrate
Pavlishchuk, Anna V.; Kolotilov, Sergey V.; Fritsky, Igor O.; Zeller, Matthias; Addison, Anthony W.; Hunter, Allen D.; Acta Crystallographica Section C 67 (2011) m255–m265; doi:10.1107/S0108270111021780

data_2018135
_publ_section_title
;
 Structural trends in a series of isostructural lanthanide--copper
 metallacrown sulfates (Ln^III^ = Pr, Nd, Sm, Eu, Gd, Dy and Ho):
 hexaaquapentakis[\m~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III)
 heptaaquapentakis[\m~3~-glycinehydroxamato(2{-})]sulfatopentacopper(II)lanthanide(III)
 sulfate hexahydrate
;
_journal_coeditor_code           GD3394
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m255
_journal_page_last               m265
_journal_paper_doi               10.1107/S0108270111021780
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu5 Pr (C2 H4 N2 O2)5 (S O4) (H2 O)6.5]2 (S O4) , 6H2 O'
_chemical_formula_moiety
'C20 H66 Cu10 N20 O41 Pr2 S2 2+, O4 S 2-, 6(H2 O)'
_chemical_formula_sum            'C20 H78 Cu10 N20 O51 Pr2 S3'
_chemical_formula_weight         2428.56
_chemical_name_systematic
;
hexaaquapentakis[\m~3~-
glycinehydroxamato(2-)]sulfatopentacopper(II)praseodymium(III)
heptaaquapentakis[\m~3~-
glycinehydroxamato(2-)]sulfatopentacopper(II)praseodymium(III)
sulfate hexahydrate
;
_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           SHELXL97
_cell_angle_alpha                99.518(2)
_cell_angle_beta                 91.296(2)
_cell_angle_gamma                105.156(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6649(17)
_cell_length_b                   11.578(2)
_cell_length_c                   16.279(3)
_cell_measurement_reflns_used    7858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.19
_cell_volume                     1729.9(5)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2 (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Version 6.14; Sheldrick, 2008) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Version 6.14; Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXTL (Version 6.14; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.14; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34050
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10309
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0259P)^2^+1.7988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                8778
_reflns_number_total             10309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3394.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.0(5)
_cod_database_code               2018135