Crystal structures of two solvates of (18-crown-6)potassium acetate
Liebing, Phil; Zaeni, Ahmad; Olbrich, Falk; Edelmann, Frank T.; Acta Crystallographica Section E 72 (2016) 1757–1761; doi:10.1107/S2056989016017436

data_2241933
_publ_section_title
;
 Crystal structures of two solvates of (18-crown-6)potassium acetate
;
_journal_coeditor_code           HB7621
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1757
_journal_page_last               1761
_journal_paper_doi               10.1107/S2056989016017436
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[K (C2 H3 O2) (C12 H24 O6)], 2H2 O'
_chemical_formula_moiety         'C14 H27 K O8, 2(H2 O)'
_chemical_formula_sum            'C14 H31 K O10'
_chemical_formula_weight         398.49
_chemical_name_common
;
(18-Crown-6)potassium acetate dihydrate
;
_chemical_name_systematic
;
(Acetato-\k^2^<i>O</i>,<i>O</i>')(1,4,7,10,13,16-hexaoxacyclooctadecane-\
\k^6^<i>O</i>)potassium dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 100.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.683(2)
_cell_length_b                   8.594(2)
_cell_length_c                   20.083(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     1982.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.0102(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0364P)^2^+0.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3626
_reflns_number_total             4316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7621sup1.cif
_cod_data_source_block           1
_cod_database_code               2241933
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.912
_shelx_hkl_checksum              25241
_shelx_res_checksum              89491
_cod_database_fobs_code 2241933