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_2243557
_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          '[Na (C3 H5 O2)]'
_chemical_formula_moiety         'Na, C3 H5 O2'
_chemical_formula_sum            'C3 H5 Na O2'
_chemical_formula_weight         96.1
_chemical_name_common            'Sodium propionate'
_chemical_name_systematic
;
Poly[(\m~5~-propanoato)sodium(I)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     'charge flipping'
_cell_angle_alpha                90
_cell_angle_beta                 111.225(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1048(4)
_cell_length_b                   5.3003(3)
_cell_length_c                   11.9035(7)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      7.985
_cell_volume                     417.85(4)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5731
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         7.99
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.13
_refine_ls_goodness_of_fit_ref   3.60
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     59
_refine_ls_number_reflns         812
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0067
_refine_ls_shift/su_mean         0.0006
_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          0.1341
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                610
_reflns_number_total             812
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm5573sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C3 H5 Na1 O2'
_cod_database_code               2243557
_cod_database_fobs_code 2243557