Poly[tetra-μ-aqua-hexaaquadi-μ~3~-malonato-dinitratodibarium(II)nickel(II)]
Guo, Ming-Lin; Cao, Hong-Xia; Acta Crystallographica Section C 62 (2006) m431–m433; doi:10.1107/S0108270106029866

data_2015529
_publ_section_title
Poly[tetra-\m-aqua-hexaaquadi-\m~3~-malonato-dinitratodibarium(II)nickel(II)]
_journal_coeditor_code           AV3027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m433
_journal_paper_doi               10.1107/S0108270106029866
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ba2 Ni (C3 H2 O4)2 (N O3)2 (H2 O)10]'
_chemical_formula_moiety         'C6 H24 Ba2 N2 Ni O24'
_chemical_formula_sum            'C6 H24 Ba2 N2 Ni O24'
_chemical_formula_weight         841.66
_chemical_name_systematic
;
Poly[tetra-\m-aqua-hexaaqua-\m~3~-malonato-dinitratodibarium(II)nickel(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           SHELXL97
_cell_angle_alpha                110.428(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                95.622(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1193(13)
_cell_length_b                   9.3307(16)
_cell_length_c                   9.8866(17)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.38
_cell_volume                     584.19(18)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2940
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                1877
_reflns_number_total             2042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3027.cif
_cod_data_source_block           I
_cod_database_code               2015529
_cod_database_fobs_code          2015529