Poly[[tetradecakis(μ-propionato)heptabarium] propionic acid monosolvate tetrahydrate]
Samolová, Erika; Fábry, Jan; Acta Crystallographica Section E 76 (2020) 264–269; doi:10.1107/S2056989020000924

data_2243306
_publ_section_title
;
 Poly[[tetradecakis(\m-propionato)heptabarium] propionic acid monosolvate
 tetrahydrate]
;
_journal_coeditor_code           WM5531
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              264
_journal_page_last               269
_journal_paper_doi               10.1107/S2056989020000924
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ba7 (C3 H5 O2)14], 0.946C3 H6 O2, 4H2 O'
_chemical_formula_moiety
;
Ba7 (H5 C3 O2)14 (H6 C3 O2)0.946 4H2 O
;
_chemical_formula_sum            'C44.836 H83.674 Ba7 O33.892'
_chemical_formula_weight         2126.4
_chemical_name_systematic
;
Poly[[tetradecakis(\m-propionato)heptabarium]
propionic acid monosolvate tetrahydrate]
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7831(2)
_cell_length_b                   14.0136(2)
_cell_length_c                   30.5583(3)
_cell_measurement_reflns_used    70680
_cell_measurement_temperature    94.98
_cell_measurement_theta_max      29.5540
_cell_measurement_theta_min      2.7720
_cell_volume                     6758.83(15)
_computing_cell_refinement
;
<i>CrysAlis Pro</i> (Rigaku OD, 2019)
;
_computing_data_collection
;
<i>CrysAlis Pro</i> (Rigaku OD, 2019)
;
_computing_data_reduction
;
<i>CrysAlis Pro</i> (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2015) and
<i>Origin</i> (Origin, 2000)
;
_computing_publication_material
;
<i>JANA2006</i> (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>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      94.98
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            112254
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0898
_exptl_crystal_description       prism
_exptl_crystal_F_000             4063.4
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt
'1.98; condition for the observed diffractions I~obs~ > 3\s(I~obs~)'
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    196
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8981
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           '0.0277 for R[I>3\s(I)]'
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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          0.0696
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                8215
_reflns_number_total             8981
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm5531sup1.cif
_cod_data_source_block           I
_cod_database_code               2243306
_cod_database_fobs_code 2243306
_cod_duplicate_entry 2243265