Caesium propanoate monohydrate
Samolová, Erika; Fábry, Jan; Acta Crystallographica Section E 76 (2020) 1307–1310; doi:10.1107/S2056989020009639

data_2243495
_publ_section_title
;
 Caesium propanoate monohydrate
;
_journal_coeditor_code           DJ2008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1307
_journal_page_last               1310
_journal_paper_doi               10.1107/S2056989020009639
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Cs +, C3 H5 O2 -, H2 O'
_chemical_formula_moiety         'C3 H7 Cs O3'
_chemical_formula_sum            'C3 H7 Cs O3'
_chemical_formula_weight         224
_chemical_name_common
;
caesium propionate monohydrate
;
_chemical_name_systematic
;
Caesium propanoate monohydrate
;
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_primary     'charge flipping'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7764(3)
_cell_length_b                   17.7764(3)
_cell_length_c                   4.22230(10)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    230
_cell_measurement_theta_max      29.980
_cell_measurement_theta_min      2.291
_cell_volume                     1334.25(4)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
<i>Instrument Service</i> (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      230
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12844
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.466
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.2301
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
;
Flack (1983), 831  Friedel pairs
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       33E1(11)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    22
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.0418
_refine_ls_shift/su_mean         0.0056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                1872
_reflns_number_total             2019
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dj2008sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P -4 2ab'
_cod_original_formula_sum        'C3 H7 Cs1 O3'
_cod_database_code               2243495
_cod_database_fobs_code 2243495