Crystal structure of poly[μ-aqua-bis(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')dipotassium]
Fábry, Jan; Samolová, Erika; Acta Crystallographica Section E 76 (2020) 1669–1674; doi:10.1107/S2056989020012591

data_2243598
_publ_section_title
;
 Crystal structure of
 poly[\m-aqua-bis(\m~3~-2-methylpropanoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')dipotassium]
;
_journal_coeditor_code           DJ2009
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1669
_journal_page_last               1674
_journal_paper_doi               10.1107/S2056989020012591
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[K2 (C4 H7 O2)2 (H2 O)]'
_chemical_formula_moiety         'C8 H16 K2 O5'
_chemical_formula_sum            'C8 H16 K2 O5'
_chemical_formula_weight         270.4
_chemical_name_common
;
potassium isobutyrate monohydrate
;
_chemical_name_systematic
Poly[\m-aqua-bis(\m~3~-2-methylpropanoato-\k^4^<i>O</i>:<i>O</i),<i>O</i>':<i>O</i>')dipotassium]
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 97.5170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9190(5)
_cell_length_b                   4.5454(2)
_cell_length_c                   24.3172(9)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    240
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      7.345
_cell_volume                     1306.10(9)
_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, 2015)
;
_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>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      240
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10532
_diffrn_reflns_theta_full        72.24
_diffrn_reflns_theta_max         72.24
_diffrn_reflns_theta_min         7.35
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.447
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_correction_T_min  0.2190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3751
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.52
_refine_ls_goodness_of_fit_ref   2.48
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    94
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.0352
_refine_ls_shift/su_mean         0.0021
_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          0.0812
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                1212
_reflns_number_total             1269
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dj2009sup1.cif
_cod_data_source_block           I
_cod_database_code               2243598
_cod_database_fobs_code 2243598