<i>catena</i>-Poly[pentaaqua(μ~3~-5-carboxylato-2-oxidopyridinium-1-acetato)barium(II)]
Hong Lin; Yin-Hua He; Acta Crystallographica Section E 63 (2007) m3204–m3205; doi:10.1107/S1600536807058539

data_2216218
_publ_section_title
<i>catena</i>-Poly[pentaaqua(\m~3~-5-carboxylato-2-oxidopyridinium-1-acetato)barium(II)]
_journal_coeditor_code           AT2479
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3204
_journal_page_last               m3205
_journal_paper_doi               10.1107/S1600536807058539
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C8 H5 N O5) (H2 O)5]'
_chemical_formula_moiety         'C8 H15 Ba N O10'
_chemical_formula_sum            'C8 H15 Ba N O10'
_chemical_formula_weight         422.55
_chemical_name_systematic
;
<i>catena</i>-Poly[pentaaqua(\m~3~-5-carboxylato-2-oxidopyridinium-1-\
acetato)barium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.88(3)
_cell_angle_beta                 95.63(3)
_cell_angle_gamma                100.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0051(14)
_cell_length_b                   9.7371(19)
_cell_length_c                   11.201(2)
_cell_measurement_reflns_used    11388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.01
_cell_volume                     681.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11353
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.1620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                2971
_reflns_number_total             3104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2479.cif
_cod_data_source_block           I
_cod_original_cell_volume        681.0(2)
_cod_database_code               2216218
_cod_database_fobs_code          2216218