Crystal structure of poly[μ~2~-aqua-aqua(μ~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-μ~4~-oxalato-barium(II)]
Alabada, Rusul; Kovalchukova, Olga; Polyakova, Irina; Strashnova, Svetlana; Sergienko, Vladimir; Acta Crystallographica Section E 71 (2015) 459–462; doi:10.1107/S2056989015006520

data_2240570
_publ_section_title
;
 Crystal structure of
 poly[\m~2~-aqua-aqua(\m~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-\m~4~-oxalato-barium(II)]
;
_journal_coeditor_code           CV5485
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              459
_journal_page_last               462
_journal_paper_doi               10.1107/S2056989015006520
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ba (C5 H N2 O6) (C2 O4)0.5 (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Ba2 N4 O20'
_chemical_formula_sum            'C12 H10 Ba2 N4 O20'
_chemical_formula_weight         804.92
_chemical_name_systematic
Poly[\m~2~-aqua-aqua(m~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-\m~4~-oxalato-barium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.419(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3283(11)
_cell_length_b                   7.9868(8)
_cell_length_c                   13.0760(14)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.99
_cell_volume                     1071.88(19)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP (Johnson & Burnett, 1996) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11240
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.521
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.309
_refine_diff_density_min         -1.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.9998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2692
_reflns_number_total             3410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5485sup1.cif
_cod_data_source_block           I
_cod_database_code               2240570
_cod_database_fobs_code          2240570
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.895
_shelx_hkl_checksum              28954
_shelx_res_checksum              68342
_shelxl_version_number           .2013