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_1551105
_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         'D0.25 K1.25 O4 S1'
_chemical_formula_sum            'D0.25 K1.25 O4 S'
_chemical_formula_weight         155.72
_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                 102.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7770(10)
_cell_length_b                   5.6740(10)
_cell_length_c                   14.6670(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    14
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     792.89(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      14
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       Stoe
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  copper
_diffrn_radiation_type           ' neutron '
_diffrn_radiation_wavelength     0.83080
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1822
_diffrn_reflns_theta_full        33.814
_diffrn_reflns_theta_max         37.158
_diffrn_reflns_theta_min         3.332
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.257
_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    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             270
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.46
_refine_ls_extinction_coef       5.3(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0907
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0010080
_refine_ls_shift/su_mean         9.4039021
_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:
 0.905 -0.693 0.653 -0.972E-01 0.113
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0359
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0333
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1053
_reflns_number_total             1253
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0474
_oxford_refine_ls_scale          0.2035(8)
_oxford_reflns_number_all        1253
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            k3d14k.cif
_cod_data_source_block           1
_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 
;
_cod_original_sg_symbol_H-M      'A 1 2/a 1 '
_cod_original_formula_sum        'D0.25 K1.25 O4 S1'
_cod_database_code               1551105