Layered alkali propanoates <i>M</i>^+^(C~2~H~5~COO)^{-^}; <i>M</i>^+^ = Na^+^, K^+^, Rb^+^, Cs^+^
Fábry, Jan; Samolová, Erika; Acta Crystallographica Section E 76 (2020) 1508–1513; doi:10.1107/S2056989020011469

data_2243558
_publ_section_title
;
 Layered alkali propanoates <i>M</i>^+^(C~2~H~5~COO)^{-^}; <i>M</i>^+^ =
 Na^+^, K^+^, Rb^+^, Cs^+^
;
_journal_coeditor_code           WM5573
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1508
_journal_page_last               1513
_journal_paper_doi               10.1107/S2056989020011469
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[K1 (C3 H5 O2)]'
_chemical_formula_moiety         'K1, C3 H5 O2'
_chemical_formula_sum            'C3 H5 K O2'
_chemical_formula_weight         112.2
_chemical_name_common            'Potassium propionate'
_chemical_name_systematic
;
Poly[(\m~5~-propanoato)potassium(I)]
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     'charge flip'
_cell_angle_alpha                90
_cell_angle_beta                 94.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9070(17)
_cell_length_b                   5.7872(17)
_cell_length_c                   11.317(5)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      30.030
_cell_measurement_theta_min      3.627
_cell_volume                     255.25(18)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8787
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4594
_exptl_crystal_description       plate
_exptl_crystal_F_000             116
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.24
_refine_ls_goodness_of_fit_ref   2.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    20
_refine_ls_number_parameters     37
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0004
_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          0.0852
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                611
_reflns_number_total             738
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm5573sup1.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C3 H5 K1 O2'
_cod_database_code               2243558
_cod_database_fobs_code 2243558