Crystal structure of potassium chloride monohydrate: water intercalation into the B1 structure of KCl under high pressure.
Yamashita, Keishiro; Komatsu, Kazuki; Kagi, Hiroyuki; Acta crystallographica. Section C, Structural chemistry 78 (2022) 749–754; doi:10.1107/S2053229622011135

data_2312092
_publ_section_title
;
 Crystal structure of potassium chloride monohydrate: water intercalation
 into the B1 structure of KCl under high pressure.
;
_journal_coeditor_code           EF3038
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              749
_journal_page_last               754
_journal_paper_doi               10.1107/S2053229622011135
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'Cl H2 K O'
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_space_group_IT_number           14
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_cell_length_c                   8.447(3)
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_cell_measurement_temperature    295
_cell_measurement_theta_max      26.7070
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_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
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_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 0.272
_diffrn_measured_fraction_theta_max 0.274
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.135
_diffrn_reflns_av_sigmaI/netI    0.0028
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.314
_diffrn_reflns_theta_min         4.064
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       Bladed
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0900
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_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_ref         0.1984
_reflns_number_gt                147
_reflns_number_total             147
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            ef3038sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312092
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_shelx_res_checksum              56600
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