Bis(μ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-olato)barium(II)]
Dong-Dong Li; Jiang-Bo She; Guo-Fang Zhang; Acta Crystallographica Section E 63 (2007) m1302–m1304; doi:10.1107/S1600536807015875

data_2213492
_publ_section_title
Bis(\m-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-olato)barium(II)]
_journal_coeditor_code           OM2109
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1302
_journal_page_last               m1304
_journal_paper_doi               10.1107/S1600536807015875
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba2 (C5 H2 N3 O5)4 (H2 O)8]'
_chemical_formula_moiety         'C20 H24 Ba2 N12 O28'
_chemical_formula_sum            'C20 H24 Ba2 N12 O28'
_chemical_formula_weight         1155.17
_chemical_name_systematic
;
Bis(\m-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-
olato)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                93.1500(10)
_cell_angle_beta                 92.2190(10)
_cell_angle_gamma                96.0270(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2036(8)
_cell_length_b                   10.6875(11)
_cell_length_c                   10.8308(11)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.50
_cell_volume                     941.98(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8122
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.548
_refine_ls_extinction_coef       0.0183(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0158
_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^)+(0.014P)^2^+0.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                4071
_reflns_number_total             4239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2109.cif
_cod_data_source_block           I
_cod_database_code               2213492
_cod_database_fobs_code          2213492