Rochelle salt ‒ a structural reinvestigation with improved tools. I. The high-temperature paraelectric phase at 308K
Mo, Frode; Mathiesen, Ragnvald H.; Beukes, Jon Are; Vu, Khanh Minh; IUCrJ 2 (2015) 19–28; doi:10.1107/S2052252514022155

data_1542772
_publ_section_title
;
 Rochelle salt -- a structural reinvestigation with improved tools. I. The
 high-temperature paraelectric phase at 308K
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              19
_journal_page_last               28
_journal_paper_doi               10.1107/S2052252514022155
_journal_volume                  2
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H12 K Na O10'
_chemical_formula_sum            'C4 H12 K Na O10'
_chemical_formula_weight         282.22
_chemical_name_common            'Rochelle salt'
_chemical_name_systematic        'Potassium sodium tartrate tetrahydrate'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9247(5)
_cell_length_b                   14.3066(7)
_cell_length_c                   6.2444(5)
_cell_measurement_temperature    308.0(7)
_cell_volume                     1065.31(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      308.0(7)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.545
_diffrn_measurement_device_type  'scintillation detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.60097
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8688
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         36.92
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa, 1965'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                3879
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yu5002.cif
_cod_data_source_block           RS_PE_308K
_cod_database_code               1542772