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_2312284
_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(H2 O)'
_chemical_formula_sum            'Cl H26 Na O13'
_chemical_formula_weight         292.65
_chemical_name_common            'Sodium chloride tridecahydrate'
_chemical_name_systematic        '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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 119.475(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.403(4)
_cell_length_b                   11.882(2)
_cell_length_c                   10.905(3)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    299
_cell_measurement_theta_max      33.9045
_cell_measurement_theta_min      4.1123
_cell_volume                     1286.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.270
_diffrn_measured_fraction_theta_max 0.263
_diffrn_measurement_details
;
scan:
 Number of images: 80
            Slice: -40.0000 - 40.0000
      Image width: 1.0000
         Exp time: 600.0000
    Rotation axis: phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 80.0000
           2theta: 0.0885

;
_diffrn_measurement_device
;
RAXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  cmf
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.270
_diffrn_reflns_Laue_measured_fraction_max 0.263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            646
_diffrn_reflns_point_group_measured_fraction_full 0.270
_diffrn_reflns_point_group_measured_fraction_max 0.263
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.277
_diffrn_reflns_theta_min         4.293
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.5688
_exptl_absorpt_correction_T_min  0.4839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'self-made program for diamond anvil cell'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       platelet
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+3.3523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                360
_reflns_number_total             360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ne5013sup1.cif
_cod_data_source_block           NaCl_13H2O
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Na Cl O13 H26'
_cod_database_code               2312284
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   'self-made program for diamond anvil cell'
_shelx_res_checksum              95894
_shelx_hkl_checksum              39925
_cod_database_fobs_code 2312284