[Ba~6~(C~2~H~3~O~2~)~12~(H~2~O)~3.5~], a new hydrate of barium acetate
Gabriela Leyva; Griselda Polla; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m534–m536; doi:10.1107/S0108270107048433

data_2016237
_publ_section_title
;
 [Ba~6~(C~2~H~3~O~2~)~12~(H~2~O)~3.5~], a new hydrate of barium acetate
;
_journal_coeditor_code           BM3038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m534
_journal_page_last               m536
_journal_paper_doi               10.1107/S0108270107048433
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba6 (C2 H3 O2)12 (H2 O)3.5]'
_chemical_formula_moiety         'C24 H43 Ba6 O27.50'
_chemical_formula_sum            'C24 H43 Ba6 O27.5'
_chemical_formula_weight         1595.62
_chemical_name_systematic
;triaquahemiaquadi-\m~5~-acetato-tri-\m~4~-acetato-tri-\m~3~-acetato-tri-\m~2~-
acetato-\m~2~-acetato-hexabarium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.040(3)
_cell_length_b                   19.903(4)
_cell_length_c                   17.721(4)
_cell_measurement_reflns_used    8703
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.39
_cell_volume                     4552(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2001) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART? CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38138
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.193
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10282
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+2.7573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                8906
_reflns_number_total             10282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4551.6(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H43 Ba6 O27.50'
_cod_database_code               2016237
_cod_database_fobs_code          2016237