Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2 : Infinite square-wells and quantum phase transition
Francois Fillaux; Alain Cousson; Journal of Chemical Physics 137 (2012) 074504–; doi:10.1063/1.4745181

data_1551108
_publ_section_title
;
 Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2 : Infinite
 square-wells and quantum phase transition
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              074504
_journal_paper_doi               10.1063/1.4745181
_journal_volume                  137
_journal_year                    2012
_chemical_absolute_configuration .
_chemical_formula_moiety         'H O4 S, O4 S, 3 (K)'
_chemical_formula_sum            'H K3 O8 S2'
_chemical_formula_weight         310.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.953(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7038(10)
_cell_length_b                   5.6385(10)
_cell_length_c                   14.5256(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    5
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     774.54(17)
_computing_cell_refinement       'STOE DEFINED CELL REFINEMENT'
_computing_data_collection       'STOE REVISED PROGRAM'
_computing_data_reduction        'COLL5 DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'PREVIOUSLY X-RAY STRUCTURE SOLUTION'
_diffrn_ambient_temperature      5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  copper
_diffrn_radiation_type           ' neutron '
_diffrn_radiation_wavelength     0.83080
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2100
_diffrn_reflns_theta_full        42.519
_diffrn_reflns_theta_max         42.519
_diffrn_reflns_theta_min         3.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       13.8(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1010
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000361
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 0.892 0.168E-01 0.915 0.800E-01 0.265
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0237
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0234
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1524
_reflns_number_total             1749
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2775(6)
_cod_data_source_file            k3h5k.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'https://doi.org/10.1063/1.4745181' was
changed to '10.1063/1.4745181'.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 

2022-06-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         155.21
_cod_original_formula_moiety         'H0.25 K1.25 O4 S1'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'A 1 2/a 1 '
_cod_original_formula_sum        'H0.25 K1.25 O4 S1'
_cod_database_code               1551108