Poly[μ~4~-isonicotinato-μ~3~-nitrato-barium(II)]
Schuy, Andrea; Ruschewitz, Uwe; Acta Crystallographica Section E 62 (2006) m992–m993; doi:10.1107/S1600536806012268

data_2208801
_publ_section_title
;
 Poly[\m~4~-isonicotinato-\m~3~-nitrato-barium(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m992
_journal_page_last               m993
_journal_paper_doi               10.1107/S1600536806012268
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ba (C6 H4 N O2) (N O3)]'
_chemical_formula_moiety         'C6 H4 Ba N2 O5'
_chemical_formula_sum            'C6 H4 Ba N2 O5'
_chemical_formula_weight         321.45
_chemical_name_systematic
;
Poly[\m~4~-isonicotinato-\m~3~-nitrato-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                93.525(15)
_cell_angle_beta                 106.058(14)
_cell_angle_gamma                96.254(15)
_cell_formula_units_Z            2
_cell_length_a                   5.6416(10)
_cell_length_b                   8.0487(15)
_cell_length_c                   9.7998(18)
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      2.1
_cell_volume                     423.12(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w and \f'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6949
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.6702
_exptl_absorpt_correction_T_min  0.3668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2001) after optimizing the crystal shape using
X-SHAPE (Stoe & Cie, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.337
_refine_ls_extinction_coef       0.080(3)
_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   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0237P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2604
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        423.12(13)
_cod_database_code               2208801
_cod_database_fobs_code          2208801