Low-temperature phases of dicalcium barium hexakis(propanoate)
Fábry, Jan; Dušek, Michal; Acta Crystallographica Section C 77 (2021) 683–690; doi:10.1107/S205322962101024X

data_2022574
_publ_section_title
;
 Low-temperature phases of dicalcium barium hexakis(propanoate)
;
_journal_coeditor_code           JX3066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               690
_journal_paper_doi               10.1107/S205322962101024X
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ca2 Ba (C3 H5 O2)6]'
_chemical_formula_moiety         'Ca2 Ba C18 O12 H30'
_chemical_formula_sum            'C18 H30 Ba Ca2 O12'
_chemical_formula_weight         655.9
_chemical_name_common
;
Barium dicalcium hexakis(propanoate)
;
_chemical_name_systematic
;
Poly[hexakis-\m-propanoato-bariumdicalcium]
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3585(6)
_cell_length_b                   12.6000(6)
_cell_length_c                   18.0846(8)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      2.5685
_cell_volume                     2816.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (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>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      130
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6473
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5471
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details
'  2848 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.238(12)
_refine_ls_extinction_coef       38E2(6)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    222
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0452
_refine_ls_shift/su_mean         0.0048
_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          0.0603
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                6056
_reflns_number_total             6471
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jx3066sup1.cif
_cod_data_source_block           II
_cod_original_formula_sum        'Ca2 Ba C18 O12 H30'
_cod_database_code               2022574
_cod_database_fobs_code 2022574