Effect of Inclining Strain on the Crystal Lattice along an Extended Series of Lanthanide Hydroxysulfates Ln(OH)SO4 (Ln = Pr-Yb, except Pm)
Ralph A. Zehnder; Christopher S. Wilson; Hunter T. Christy; Kenneth S. Harris; Varun Chauhan; Victor Schutz; Matthew Sullivan; Matthias Zeller; Frank R. Fronczek; Jacob A. Myers; Kyle Dammann; James Duck; Peter M. Smith; Antony Okuma; Kristin Johnson; Robert Sovesky; Cameron Stroudt; Robert A. Renn; Inorganic Chemistry 50 (2011) 836–846; doi:10.1021/ic101350f

data_4324286
_publ_section_title
;
 Effect of Inclining Strain on the Crystal Lattice along an Extended
 Series of Lanthanide Hydroxysulfates Ln(OH)SO4 (Ln = Pr-Yb, except Pm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              836
_journal_page_last               846
_journal_paper_doi               10.1021/ic101350f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Er H O5 S'
_chemical_formula_sum            'Er H O5 S'
_chemical_formula_weight         280.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.874(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9548(12)
_cell_length_b                   10.8906(15)
_cell_length_c                   8.0880(12)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.5
_cell_volume                     699.08(18)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11366
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         40.2
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    24.484
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.327
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.76
_refine_diff_density_min         -5.94
_refine_diff_density_rms         0.713
_refine_ls_extinction_coef       0.00232(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.043
_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3248
_reflns_number_total             4382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101350f_si_009_09.cif
_cod_data_source_block           ErOHSO4
_cod_depositor_comments
;

2017-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         560.68
_cod_original_formula_moiety         'Er2 H2 O10 S2 '
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'Er2 H2 O10 S2 '
_cod_database_code               4324286