The hydrogen-bond network in sodium chloride tridecahydrate: analogy with ice VI.
Yamashita, Keishiro; Nakayama, Kazuya; Komatsu, Kazuki; Ohhara, Takashi; Munakata, Koji; Hattori, Takanori; Sano-Furukawa, Asami; Kagi, Hiroyuki; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623007199

data_2312285
_publ_section_title
;
 The hydrogen-bond network in sodium chloride tridecahydrate: analogy with
 ice VI.
;
_journal_coeditor_code           NE5013SUP1
_journal_issue                   5
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623007199
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'Na Cl, 13(D2 O)'
_chemical_formula_sum            'Cl D26 Na O13'
_chemical_formula_weight         318.81
_chemical_name_common            'Deuterated sodium chloride tridecahydrate'
_chemical_name_systematic        'Deuterated sodium chloride tridecahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 119.3454(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.34360(10)
_cell_length_b                   11.8254(10)
_cell_length_c                   10.8625(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      84.15
_cell_measurement_theta_min      53.82
_cell_volume                     1270.15(11)
_computing_cell_refinement       'STARGazer (Ohhara, 2009)'
_computing_data_collection       'STARGazer (Ohhara, 2009)'
_computing_data_reduction        'STARGazer (Ohhara, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector
'wavelength-shifting-fibre-based scintillator neutron detector'
_diffrn_detector_area_resol_mean 4
_diffrn_measured_fraction_theta_full 0.275
_diffrn_measured_fraction_theta_max 0.171
_diffrn_measurement_device       SENJU
_diffrn_measurement_device_type
'time-of-flight Laue-type single crystal neutron diffractometer'
_diffrn_measurement_method       'time-of-flight Laue method'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.275
_diffrn_reflns_Laue_measured_fraction_max 0.171
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1086
_diffrn_reflns_point_group_measured_fraction_full 0.275
_diffrn_reflns_point_group_measured_fraction_max 0.171
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         80.914
_diffrn_reflns_theta_min         9.197
_diffrn_source                   'spallation neutron'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'self-made program for diamond anvil cell'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       platelet
_exptl_crystal_F_000             10824
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.779
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.776
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                1086
_reflns_number_total             1086
_reflns_threshold_expression     'I > 10\s(I)'
_cod_data_source_file            ne5013sup1.cif
_cod_data_source_block           NaCl_13D2O
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Na Cl O13 D26'
_cod_database_code               2312285
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
_exptl_absorpt_special_details   'self-made program for diamond anvil cell'
_shelx_res_checksum              67008
_shelx_hkl_checksum              55952
_cod_database_fobs_code 2312285