Poly[tri-μ~2~-aqua-(μ~3~-pyridine-2,4-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium]
Pasdar, Hoda; Siabi, Shadi; Notash, Behrouz; Aghabozorg, Hossein; Foroughifar, Naser; Acta Crystallographica Section E 67 (2011) m848–; doi:10.1107/S1600536811020204

data_2230704
_publ_section_title
;
 Poly[tri-\m~2~-aqua-(\m~3~-pyridine-2,4-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium]
;
_journal_coeditor_code           HY2431
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m848
_journal_paper_doi               10.1107/S1600536811020204
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ba (C7 H3 N O4) (H2 O)3]'
_chemical_formula_moiety         'C7 H9 Ba N O7'
_chemical_formula_sum            'C7 H9 Ba N O7'
_chemical_formula_weight         356.48
_chemical_name_systematic
;
Poly[tri-\m~2~-aqua-(\m~3~-pyridine-2,4-dicarboxylato-
\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^:<i>O</i>^2'^)barium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.079(2)
_cell_length_b                   13.714(3)
_cell_length_c                   6.5961(13)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.37
_cell_volume                     999.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       \w
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.995
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.201
_refine_diff_density_min         -0.602
_refine_ls_extinction_coef       0.0182(7)
_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   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2515
_reflns_number_total             2681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2431.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230704
_cod_database_fobs_code          2230704