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_4324285
_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_sum            'H Ho O5 S'
_chemical_formula_weight         278.01
_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                90.00
_cell_angle_beta                 93.7141(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9465(12)
_cell_length_b                   10.8807(16)
_cell_length_c                   8.0925(12)
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      3.18
_cell_volume                     698.24(18)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5519
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.138
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.3937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    5.289
_exptl_crystal_description       rod
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0262P)^2^+2.2313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                1895
_reflns_number_total             2070
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;

2017-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'H2 Ho2 O10 S2'
_cod_original_formula_weight         556.02
_cod_original_formula_units_Z            4
_cod_data_source_file            ic101350f_si_009_08.cif
_cod_data_source_block           HoOHSO4
_cod_database_code               4324285