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_2018141
_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 Ho (C2 H4 N2 O2)5 (S O4) (H2 O)6.5]2 (S O4) , 6H2 O'
_chemical_formula_moiety
'C20 H66 Cu10 N20 O41 Ho2 S2 2+, O4 S 2-, 6(H2 O)'
_chemical_formula_sum            'C20 H78 Cu10 Ho2 N20 O51 S3'
_chemical_formula_weight         2476.46
_chemical_name_systematic
;
hexaaquapentakis[\m~3~-
glycinehydroxamato(2-)]sulfatopentacopper(II)holmium(III)
heptaaquapentakis[\m~3~-
glycinehydroxamato(2-)]sulfatopentacopper(II)holmium(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                99.7790(10)
_cell_angle_beta                 91.4530(10)
_cell_angle_gamma                105.2840(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5859(8)
_cell_length_b                   11.5639(10)
_cell_length_c                   16.1967(14)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.44
_cell_volume                     1702.1(3)
_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 0.984
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20988
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.274
_refine_diff_density_min         -2.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0450P)^2^+2.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                8636
_reflns_number_total             9744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3394.cif
_cod_data_source_block           VII
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018141