Local structure of Rb2Li4(SeO4)3·2H2O by the modeling of X-ray diffuse scattering — from average-structure to microdomain model
Komornicka, Dorota; Wołcyrz, Marek; Pietraszko, Adam; Journal of Solid State Chemistry 192 (2012) 54–59; doi:10.1016/j.jssc.2012.03.050

data_1562947
_publ_section_title
;
 Local structure of Rb2Li4(SeO4)3&#x00B7;2H2O by the modeling of X-ray
 diffuse scattering --- from average-structure to microdomain model
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              54
_journal_page_last               59
_journal_paper_doi               10.1016/j.jssc.2012.03.050
_journal_volume                  192
_journal_year                    2012
_chemical_formula_sum            'H4 Li4 O14 Rb2 Se3'
_chemical_formula_weight         663.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.165(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2273(4)
_cell_length_b                   5.1504(3)
_cell_length_c                   26.598(2)
_cell_measurement_temperature    110(2)
_cell_volume                     715.00(9)
_computing_cell_refinement       'CrysAlis v171.33.42'
_computing_data_collection       'CrysAlis v171.33.42'
_computing_data_reduction        'CrysAlis v171.33.42'
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  KM4CDD
_diffrn_measurement_method       CCD
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4954
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    14.545
_exptl_absorpt_correction_T_max  1.345
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    3.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00194(8)
_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   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.114
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1287
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-192-54.cif
_cod_data_source_block           RLSO-110K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NUMERICAL' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        715.00(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562947