Single-crystal neutron diffraction study of β-Cs~3~(HSO~4~)~2~[H~2-x~(S~x~P~1-x~)O~4~] (x ≃ 0.5) at 15 K
Haile, S. M.; Klooster, W. T.; Acta Crystallographica, Section B: Structural Science 55 (1999) 285–296; doi:10.1107/s0108768198013573

data_2002964
_publ_section_title
;
 Single-crystal neutron diffraction study of
 \b-Cs~3~(HSO~4~)~2~[H~2-x~(S~x~P~1-x~)O~4~]
 (x \\simeq 0.5) at 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              285
_journal_page_last               296
_journal_paper_doi               10.1107/s0108768198013573
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         \b-Cs3(HSO4)2(H2-X(P1-X,SX)O4)
_chemical_formula_sum            'Cs3 H3.5 O12 P0.5 S2.5'
_chemical_formula_weight         689.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Sears (1993)'
_cell_angle_alpha                90
_cell_angle_beta                 100.60(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.769(9)
_cell_length_b                   7.685(2)
_cell_length_c                   8.858(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    15.0(5)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      20
_cell_volume                     1322.8(14)
_diffrn_measurement_method
'\w-2\q scan (McMullan, Epstein, Ruble & Craven, 1979)'
_diffrn_radiation_monochromator  'Be (002)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
'H6M port, High Flux Beam Reactor, Brookhaven Nat. Lab.'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.04620(10)
_diffrn_reflns_av_R_equivalents  '0.0349 (F^2^)'
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            '2858 (assuming C-centering)'
_diffrn_reflns_theta_max         54
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        'stable, no correction'
_diffrn_standards_number         '2 (-4, -4, -4,), (4, 0, -8)'
_exptl_absorpt_coefficient_mu    5.96
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.463
_exptl_crystal_description       'plate-like  (100)  (010)  (001)'
_exptl_crystal_F_000             '327.0304 fm'
_exptl_crystal_size_max          3.2
_exptl_crystal_size_mid          2.2
_exptl_crystal_size_min          1.4
_refine_diff_density_max         '4.5% of Cs(2)'
_refine_diff_density_min         '3.0% of Cs(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2568
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           '0.054F>3\s(F), 1475 reflections'
_refine_ls_shift/su_max          <0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_ref         0.038
_reflns_number_observed          1475
_reflns_number_total             2570
_reflns_threshold_expression     I>3\s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2002964