Dy~2~(SO~3~)~2~(SO~4~)(H~2~O)~2~: the first lanthanide mixed sulfate‒sulfite inorganic compound
Zhang, Zai-Chao; Wang, Jia-Hong; Zhao, Pu-Su; Acta Crystallographica Section C 67 (2011) i27–i29; doi:10.1107/S0108270111009048

data_2018068
_publ_section_title
;
 Dy~2~(SO~3~)~2~(SO~4~)(H~2~O)~2~: the first lanthanide mixed
 sulfate--sulfite inorganic compound
;
_journal_coeditor_code           KU3040
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i29
_journal_paper_doi               10.1107/S0108270111009048
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Dy2 (S O3)2 (S O4) (H2 O)2]'
_chemical_formula_moiety         'Dy2 H4 O12 S3'
_chemical_formula_sum            'Dy2 H4 O12 S3'
_chemical_formula_weight         617.21
_chemical_name_systematic
;
Poly[diaqua-\m~4~-sulfato-di-\m~4~-sulfito-didysprosium(III)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.736(3)
_cell_length_b                   6.8010(16)
_cell_length_c                   12.793(3)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      3.26
_cell_volume                     996.2(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
SHELXL97 (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    15.575
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                854
_reflns_number_total             965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3040.cif
_cod_data_source_block           I
_cod_original_cell_volume        996.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018068
_cod_database_fobs_code          2018068