#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/88/2208801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208801
loop_
_publ_author_name
'Schuy, Andrea'
'Ruschewitz, Uwe'
_publ_section_title
;
 Poly[μ₄-isonicotinato-μ₃-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[μ₄-isonicotinato-μ₃-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 et al.,  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       'ω and φ'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0237P)²+1.55P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ba Ba1 0.31305(4) 0.21683(3) 0.05085(2) 0.02090(9) Uani d . 1
O O11 -0.4910(6) 0.1001(4) -0.1503(3) 0.0304(6) Uani d . 1
O O12 -0.1046(5) 0.0703(4) -0.1524(3) 0.0272(6) Uani d . 1
C C1 -0.3143(7) 0.1165(5) -0.2062(4) 0.0223(6) Uani d . 1
C C2 -0.3644(7) 0.1824(5) -0.3511(4) 0.0215(6) Uani d . 1
C C6 -0.5678(8) 0.2636(6) -0.4066(4) 0.0280(8) Uani d . 1
H H6 -0.6694 0.2920 -0.3509 0.034(7) Uiso calc R 1
C C4 -0.2805(8) 0.1869(6) -0.5777(4) 0.0308(8) Uani d . 1
H H4 -0.1801 0.1616 -0.6350 0.034(7) Uiso calc R 1
C C3 -0.2142(7) 0.1470(6) -0.4371(4) 0.0265(7) Uani d . 1
H H3 -0.0712 0.0972 -0.4012 0.034(7) Uiso calc R 1
C C5 -0.6179(8) 0.3021(6) -0.5468(4) 0.0312(8) Uani d . 1
H H5 -0.7523 0.3602 -0.5823 0.034(7) Uiso calc R 1
N N1 -0.4837(7) 0.2604(5) -0.6342(4) 0.0305(7) Uani d . 1
N N2 -0.1035(6) 0.4325(4) 0.1387(3) 0.0241(6) Uani d . 1
O O21 -0.2884(6) 0.5109(4) 0.1280(4) 0.0357(7) Uani d . 1
O O23 -0.1332(6) 0.2758(4) 0.1359(4) 0.0326(6) Uani d . 1
O O22 0.1083(6) 0.5084(5) 0.1506(4) 0.0386(7) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O11 Ba1 O12 1_655 . 78.98(10)
O11 Ba1 O12 1_655 2 106.02(9)
O12 Ba1 O12 . 2 70.67(9)
O11 Ba1 O21 1_655 2_565 78.15(9)
O12 Ba1 O21 . 2_565 84.86(10)
O12 Ba1 O21 2 2_565 153.49(9)
O11 Ba1 O23 1_655 . 148.36(10)
O12 Ba1 O23 . . 69.63(9)
O12 Ba1 O23 2 . 67.63(8)
O21 Ba1 O23 2_565 . 94.82(9)
O11 Ba1 O22 1_655 . 143.83(10)
O12 Ba1 O22 . . 98.43(10)
O12 Ba1 O22 2 . 107.00(9)
O21 Ba1 O22 2_565 . 65.71(10)
O23 Ba1 O22 . . 43.09(9)
O11 Ba1 O11 1_655 2 75.48(9)
O12 Ba1 O11 . 2 96.24(9)
O12 Ba1 O11 2 2 45.02(8)
O21 Ba1 O11 2_565 2 152.85(8)
O23 Ba1 O11 . 2 111.06(8)
O22 Ba1 O11 . 2 140.09(9)
O11 Ba1 N1 1_655 1_656 130.54(10)
O12 Ba1 N1 . 1_656 139.25(10)
O12 Ba1 N1 2 1_656 73.76(10)
O21 Ba1 N1 2_565 1_656 123.98(11)
O23 Ba1 N1 . 1_656 78.97(10)
O22 Ba1 N1 . 1_656 73.58(11)
O11 Ba1 N1 2 1_656 71.13(10)
O11 Ba1 O23 1_655 1_655 66.52(10)
O12 Ba1 O23 . 1_655 145.37(9)
O12 Ba1 O23 2 1_655 115.17(8)
O21 Ba1 O23 2_565 1_655 90.72(9)
O23 Ba1 O23 . 1_655 144.99(13)
O22 Ba1 O23 . 1_655 110.95(9)
O11 Ba1 O23 2 1_655 72.99(9)
N1 Ba1 O23 1_656 1_655 69.42(10)
O11 Ba1 O21 1_655 1_655 89.70(10)
O12 Ba1 O21 . 1_655 144.55(9)
O12 Ba1 O21 2 1_655 144.57(9)
O21 Ba1 O21 2_565 1_655 59.85(12)
O23 Ba1 O21 . 1_655 113.59(9)
O22 Ba1 O21 . 1_655 71.48(9)
O11 Ba1 O21 2 1_655 113.41(9)
N1 Ba1 O21 1_656 1_655 71.98(10)
O23 Ba1 O21 1_655 1_655 42.61(8)
O11 Ba1 C1 1_655 2 95.72(10)
O12 Ba1 C1 . 2 88.64(9)
O12 Ba1 C1 2 2 23.45(9)
O21 Ba1 C1 2_565 2 171.80(10)
O23 Ba1 C1 . 2 87.59(9)
O22 Ba1 C1 . 2 120.38(10)
O11 Ba1 C1 2 2 23.48(9)
N1 Ba1 C1 1_656 2 64.16(10)
O23 Ba1 C1 1_655 2 91.79(9)
O21 Ba1 C1 1_655 2 126.14(9)
O11 Ba1 N2 1_655 . 149.01(9)
O12 Ba1 N2 . . 80.74(9)
O12 Ba1 N2 2 . 88.89(8)
O21 Ba1 N2 2_565 . 76.91(8)
O23 Ba1 N2 . . 21.88(8)
O22 Ba1 N2 . . 21.95(9)
O11 Ba1 N2 2 . 130.13(8)
N1 Ba1 N2 1_656 . 79.32(10)
O23 Ba1 N2 1_655 . 131.59(9)
O21 Ba1 N2 1_655 . 93.43(9)
C1 Ba1 N2 2 . 107.00(9)
C1 O11 Ba1 . 1_455 147.0(3)
C1 O11 Ba1 . 2 87.2(2)
Ba1 O11 Ba1 1_455 2 104.52(9)
C1 O12 Ba1 . . 133.3(3)
C1 O12 Ba1 . 2 93.0(2)
Ba1 O12 Ba1 . 2 109.33(9)
O12 C1 O11 . . 123.7(3)
O12 C1 C2 . . 118.3(3)
O11 C1 C2 . . 117.9(3)
O12 C1 Ba1 . 2 63.6(2)
O11 C1 Ba1 . 2 69.3(2)
C2 C1 Ba1 . 2 143.3(2)
C6 C2 C3 . . 118.5(3)
C6 C2 C1 . . 122.2(3)
C3 C2 C1 . . 119.0(3)
C2 C6 C5 . . 118.8(4)
C2 C6 H6 . . 120.6
C5 C6 H6 . . 120.6
N1 C4 C3 . . 122.8(4)
N1 C4 H4 . . 118.6
C3 C4 H4 . . 118.6
C2 C3 C4 . . 119.1(4)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
N1 C5 C6 . . 123.7(4)
N1 C5 H5 . . 118.2
C6 C5 H5 . . 118.2
C5 N1 C4 . . 117.0(3)
C5 N1 Ba1 . 1_454 123.1(3)
C4 N1 Ba1 . 1_454 116.7(3)
O23 N2 O22 . . 119.5(3)
O23 N2 O21 . . 119.2(4)
O22 N2 O21 . . 121.2(4)
O23 N2 Ba1 . . 61.0(2)
O22 N2 Ba1 . . 61.8(2)
O21 N2 Ba1 . . 161.1(3)
N2 O21 Ba1 . 2_565 115.2(2)
N2 O21 Ba1 . 1_455 98.4(2)
Ba1 O21 Ba1 2_565 1_455 120.15(12)
N2 O23 Ba1 . . 97.1(2)
N2 O23 Ba1 . 1_455 98.9(2)
Ba1 O23 Ba1 . 1_455 144.99(13)
N2 O22 Ba1 . . 96.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O11 1_655 2.682(3) y
Ba1 O12 . 2.724(3) y
Ba1 O12 2 2.838(3) y
Ba1 O21 2_565 2.881(3) y
Ba1 O23 . 2.938(3) y
Ba1 O22 . 2.954(4) y
Ba1 O11 2 2.964(3) y
Ba1 N1 1_656 2.964(4) y
Ba1 O23 1_655 2.978(3) y
Ba1 O21 1_655 2.985(4) y
Ba1 C1 2 3.164(4) ?
Ba1 N2 . 3.332(3) ?
O11 C1 . 1.262(5) ?
O12 C1 . 1.261(5) ?
C1 C2 . 1.511(5) ?
C2 C6 . 1.379(5) ?
C2 C3 . 1.388(5) ?
C6 C5 . 1.386(6) ?
C6 H6 . 0.9300 ?
C4 N1 . 1.344(6) ?
C4 C3 . 1.391(5) ?
C4 H4 . 0.9300 ?
C3 H3 . 0.9300 ?
C5 N1 . 1.341(6) ?
C5 H5 . 0.9300 ?
N2 O23 . 1.251(5) ?
N2 O22 . 1.253(5) ?
N2 O21 . 1.260(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O11 Ba1 O12 C1 1_655 . -134.6(3)
O12 Ba1 O12 C1 2 . 113.9(4)
O21 Ba1 O12 C1 2_565 . -55.7(3)
O23 Ba1 O12 C1 . . 41.4(3)
O22 Ba1 O12 C1 . . 8.8(3)
O11 Ba1 O12 C1 2 . 151.6(3)
N1 Ba1 O12 C1 1_656 . 83.4(4)
O23 Ba1 O12 C1 1_655 . -139.5(3)
O21 Ba1 O12 C1 1_655 . -61.0(4)
C1 Ba1 O12 C1 2 . 129.3(3)
N2 Ba1 O12 C1 . . 21.8(3)
O11 Ba1 O12 Ba1 1_655 2 111.48(12)
O12 Ba1 O12 Ba1 2 2 0.0
O21 Ba1 O12 Ba1 2_565 2 -169.62(11)
O23 Ba1 O12 Ba1 . 2 -72.54(10)
O22 Ba1 O12 Ba1 . 2 -105.14(11)
O11 Ba1 O12 Ba1 2 2 37.64(11)
N1 Ba1 O12 Ba1 1_656 2 -30.6(2)
O23 Ba1 O12 Ba1 1_655 2 106.57(15)
O21 Ba1 O12 Ba1 1_655 2 -174.94(11)
C1 Ba1 O12 Ba1 2 2 15.39(11)
N2 Ba1 O12 Ba1 . 2 -92.08(11)
Ba1 O12 C1 O11 . . -83.8(5)
Ba1 O12 C1 O11 2 . 36.4(4)
Ba1 O12 C1 C2 . . 101.2(4)
Ba1 O12 C1 C2 2 . -138.5(3)
Ba1 O12 C1 Ba1 . 2 -120.3(3)
Ba1 O11 C1 O12 1_455 . 78.0(6)
Ba1 O11 C1 O12 2 . -34.6(4)
Ba1 O11 C1 C2 1_455 . -107.0(5)
Ba1 O11 C1 C2 2 . 140.3(3)
Ba1 O11 C1 Ba1 1_455 2 112.7(4)
O12 C1 C2 C6 . . -167.9(4)
O11 C1 C2 C6 . . 16.9(6)
Ba1 C1 C2 C6 2 . 109.2(5)
O12 C1 C2 C3 . . 18.2(6)
O11 C1 C2 C3 . . -157.1(4)
Ba1 C1 C2 C3 2 . -64.7(6)
C3 C2 C6 C5 . . 1.8(6)
C1 C2 C6 C5 . . -172.2(4)
C6 C2 C3 C4 . . -3.1(6)
C1 C2 C3 C4 . . 171.1(4)
N1 C4 C3 C2 . . 0.7(7)
C2 C6 C5 N1 . . 2.1(7)
C6 C5 N1 C4 . . -4.4(7)
C6 C5 N1 Ba1 . 1_454 154.9(4)
C3 C4 N1 C5 . . 3.0(7)
C3 C4 N1 Ba1 . 1_454 -157.6(4)
O11 Ba1 N2 O23 1_655 . 106.9(3)
O12 Ba1 N2 O23 . . 57.3(2)
O12 Ba1 N2 O23 2 . -13.3(2)
O21 Ba1 N2 O23 2_565 . 144.1(2)
O22 Ba1 N2 O23 . . -159.4(4)
O11 Ba1 N2 O23 2 . -33.1(3)
N1 Ba1 N2 O23 1_656 . -87.0(2)
O23 Ba1 N2 O23 1_655 . -136.8(3)
O21 Ba1 N2 O23 1_655 . -157.9(2)
C1 Ba1 N2 O23 2 . -28.4(2)
O11 Ba1 N2 O22 1_655 . -93.6(3)
O12 Ba1 N2 O22 . . -143.3(2)
O12 Ba1 N2 O22 2 . 146.1(2)
O21 Ba1 N2 O22 2_565 . -56.5(2)
O23 Ba1 N2 O22 . . 159.4(4)
O11 Ba1 N2 O22 2 . 126.3(2)
N1 Ba1 N2 O22 1_656 . 72.4(2)
O23 Ba1 N2 O22 1_655 . 22.7(3)
O21 Ba1 N2 O22 1_655 . 1.5(2)
C1 Ba1 N2 O22 2 . 131.0(2)
O11 Ba1 N2 O21 1_655 . 10.9(9)
O12 Ba1 N2 O21 . . -38.8(8)
O12 Ba1 N2 O21 2 . -109.4(8)
O21 Ba1 N2 O21 2_565 . 48.1(9)
O23 Ba1 N2 O21 . . -96.1(9)
O22 Ba1 N2 O21 . . 104.5(9)
O11 Ba1 N2 O21 2 . -129.2(8)
N1 Ba1 N2 O21 1_656 . 176.9(9)
O23 Ba1 N2 O21 1_655 . 127.2(8)
O21 Ba1 N2 O21 1_655 . 106.0(8)
C1 Ba1 N2 O21 2 . -124.5(8)
O23 N2 O21 Ba1 . 2_565 -138.6(3)
O22 N2 O21 Ba1 . 2_565 40.6(5)
Ba1 N2 O21 Ba1 . 2_565 -53.2(9)
O23 N2 O21 Ba1 . 1_455 -9.6(4)
O22 N2 O21 Ba1 . 1_455 169.6(3)
Ba1 N2 O21 Ba1 . 1_455 75.9(8)
O22 N2 O23 Ba1 . . -20.9(4)
O21 N2 O23 Ba1 . . 158.4(3)
O22 N2 O23 Ba1 . 1_455 -169.6(3)
O21 N2 O23 Ba1 . 1_455 9.6(4)
Ba1 N2 O23 Ba1 . 1_455 -148.76(18)
O11 Ba1 O23 N2 1_655 . -110.1(3)
O12 Ba1 O23 N2 . . -117.6(2)
O12 Ba1 O23 N2 2 . 165.6(3)
O21 Ba1 O23 N2 2_565 . -34.9(2)
O22 Ba1 O23 N2 . . 11.1(2)
O11 Ba1 O23 N2 2 . 153.4(2)
N1 Ba1 O23 N2 1_656 . 88.8(2)
O23 Ba1 O23 N2 1_655 . 63.2(3)
O21 Ba1 O23 N2 1_655 . 24.2(3)
C1 Ba1 O23 N2 2 . 152.9(2)
O11 Ba1 O23 Ba1 1_655 1_455 6.7(3)
O12 Ba1 O23 Ba1 . 1_455 -0.88(18)
O12 Ba1 O23 Ba1 2 1_455 -77.65(19)
O21 Ba1 O23 Ba1 2_565 1_455 81.8(2)
O22 Ba1 O23 Ba1 . 1_455 127.8(3)
O11 Ba1 O23 Ba1 2 1_455 -89.8(2)
N1 Ba1 O23 Ba1 1_656 1_455 -154.5(2)
O23 Ba1 O23 Ba1 1_655 1_455 180.0
O21 Ba1 O23 Ba1 1_655 1_455 140.93(18)
C1 Ba1 O23 Ba1 2 1_455 -90.3(2)
N2 Ba1 O23 Ba1 . 1_455 116.8(3)
O23 N2 O22 Ba1 . . 20.7(4)
O21 N2 O22 Ba1 . . -158.5(3)
O11 Ba1 O22 N2 1_655 . 119.4(2)
O12 Ba1 O22 N2 . . 36.6(2)
O12 Ba1 O22 N2 2 . -35.7(3)
O21 Ba1 O22 N2 2_565 . 117.1(3)
O23 Ba1 O22 N2 . . -11.1(2)
O11 Ba1 O22 N2 2 . -73.8(3)
N1 Ba1 O22 N2 1_656 . -102.4(2)
O23 Ba1 O22 N2 1_655 . -162.0(2)
O21 Ba1 O22 N2 1_655 . -178.4(3)
C1 Ba1 O22 N2 2 . -56.8(3)
