<i>catena</i>-Poly[[(acetato-κ^2^<i>O</i>,<i>O</i>')triaquabarium(II)]-μ~3~-acetato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
Freire, Eleonora; Baggio, Ricardo; Acta Crystallographica Section C 64 (2008) m164–m166; doi:10.1107/S0108270108006057

data_2016573
_publ_section_title
<i>catena</i>-Poly[[(acetato-\k^2^<i>O</i>,<i>O</i>')triaquabarium(II)]-\m~3~-acetato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
_journal_coeditor_code           SQ3131
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m164
_journal_page_last               m166
_journal_paper_doi               10.1107/S0108270108006057
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ba (C2 H3 O2)2 (H2 O)3]'
_chemical_formula_moiety         'C4 H12 Ba O7'
_chemical_formula_sum            'C4 H12 Ba O7'
_chemical_formula_weight         309.48
_chemical_name_systematic
;
catena-Poly[[(acetato-\k^2^O,O')triaquabarium(II)]-
\m~3~-acetato-\k^4^O:O,O':O']
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.020(3)
_cell_length_b                   7.4892(15)
_cell_length_c                   9.1211(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1005.6(4)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      263(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2492
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.753
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1069
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1006
_reflns_number_total             1069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2016573
_cod_database_fobs_code          2016573