# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1-D
_database_code_depnum_ccdc_archive 'CCDC 2048178'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3


_chemical_name_systematic        
Poly[(mu3-formato-kO:k2O,O':kO'')bis(mu4-D-pyroglutamato-kO:k2O,O':kO''':kO'''')(mu4-nitrato-k2O,O':kO:kO':kO'')dibarium(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H13 Ba2 N3 O11'
_chemical_formula_sum            'C11 H13 Ba2 N3 O11'
_chemical_formula_weight         637.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.7256(3)
_cell_length_b                   19.3757(13)
_cell_length_c                   9.3067(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.286(2)
_cell_angle_gamma                90
_cell_volume                     851.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4960
_cell_measurement_theta_min      2.101
_cell_measurement_theta_max      28.484


_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.663
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            17362
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4195
_reflns_number_gt                4178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The chiral structure consists of the right-handed
 D-pyro ligand. The structure contains one nitrate ligand
 that seems to be disordered, although such disorder could
 not be solved. That is why one of the oxygen atoms belonging
 to the nitrate ion presents a significantly large A.D.P. that
 has to be restrained during the last cycles of the refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.1281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         4194
_refine_ls_number_parameters     244
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.37110(7) 0.53132(2) 1.10982(3) 0.00687(9) Uani 1 1 d . . . . .
Ba2 Ba 0.31713(7) 0.46531(2) 0.61235(3) 0.00708(9) Uani 1 1 d . . . . .
O1A O 0.8806(9) 0.4591(2) 1.0327(4) 0.0112(8) Uani 1 1 d . . . . .
O2A O 0.5133(10) 0.4258(2) 0.8921(4) 0.0101(8) Uani 1 1 d . . . . .
C1A C 0.7516(12) 0.4159(3) 0.9528(6) 0.0070(10) Uani 1 1 d . U . . .
C2A C 0.9058(12) 0.3477(3) 0.9301(6) 0.0077(11) Uani 1 1 d . U . . .
H2A H 1.071357 0.356017 0.868705 0.009 Uiso 1 1 calc R U . . .
C3A C 1.0080(15) 0.3123(3) 1.0695(7) 0.0155(12) Uani 1 1 d . . . . .
H3A1 H 0.882112 0.323182 1.148930 0.019 Uiso 1 1 calc R U . . .
H3A2 H 1.203690 0.326553 1.097593 0.019 Uiso 1 1 calc R U . . .
C4A C 0.9951(14) 0.2348(3) 1.0311(7) 0.0134(12) Uani 1 1 d . . . . .
H4A1 H 1.178777 0.218517 0.996423 0.016 Uiso 1 1 calc R U . . .
H4A2 H 0.944549 0.206825 1.115321 0.016 Uiso 1 1 calc R U . . .
C5A C 0.7676(13) 0.2310(3) 0.9140(6) 0.0095(11) Uani 1 1 d . . . . .
N1A N 0.7195(12) 0.2946(3) 0.8614(6) 0.0108(10) Uani 1 1 d . . . . .
O3A O 0.6401(10) 0.1780(3) 0.8712(5) 0.0132(10) Uani 1 1 d . . . . .
O1B O 0.2244(10) 0.5642(2) 0.4033(4) 0.0121(8) Uani 1 1 d . . . . .
O2B O -0.1295(10) 0.5792(2) 0.2411(5) 0.0109(8) Uani 1 1 d . . . . .
C1B C 0.0000(12) 0.5933(3) 0.3580(6) 0.0086(10) Uani 1 1 d . . . . .
C2B C -0.1229(13) 0.6502(3) 0.4501(6) 0.0079(11) Uani 1 1 d . . . . .
H2B H -0.269145 0.629905 0.512400 0.010 Uiso 1 1 calc R U . . .
C3B C 0.0981(14) 0.6902(3) 0.5456(7) 0.0129(12) Uani 1 1 d . . . . .
H3B1 H 0.116668 0.669811 0.643099 0.015 Uiso 1 1 calc R U . . .
H3B2 H 0.285911 0.690105 0.502115 0.015 Uiso 1 1 calc R U . . .
C4B C -0.0239(17) 0.7630(4) 0.5507(7) 0.0189(14) Uani 1 1 d . . . . .
H4B1 H -0.137266 0.769391 0.636930 0.023 Uiso 1 1 calc R U . . .
H4B2 H 0.128918 0.798023 0.551820 0.023 Uiso 1 1 calc R U . . .
C5B C -0.2072(13) 0.7684(3) 0.4156(7) 0.0110(11) Uani 1 1 d . . . . .
N1B N -0.2511(12) 0.7046(3) 0.3625(6) 0.0088(10) Uani 1 1 d . . . . .
O3B O -0.3100(10) 0.8230(3) 0.3634(5) 0.0129(9) Uani 1 1 d . . . . .
H1A H 0.582288 0.306898 0.792720 0.019 Uiso 1 1 d . U . . .
H1B H -0.393216 0.692145 0.296300 0.019 Uiso 1 1 d . U . . .
O1C O 1.1673(11) 0.5672(2) 0.8360(5) 0.0166(9) Uani 1 1 d . . . . .
O2C O 0.751(3) 0.5933(8) 0.8926(16) 0.112(5) Uani 1 1 d . . . . .
O3C O 0.8094(9) 0.5344(3) 0.6970(5) 0.0168(9) Uani 1 1 d . . . . .
N1C N 0.9076(13) 0.5656(3) 0.8050(6) 0.0167(11) Uani 1 1 d . . . . .
O1D O -0.1868(10) 0.4251(2) 0.4914(5) 0.0142(9) Uani 1 1 d . . . . .
O2D O -0.5107(10) 0.4281(2) 0.3119(5) 0.0134(9) Uani 1 1 d . . . . .
C1D C -0.2610(14) 0.4260(3) 0.3588(7) 0.0113(11) Uani 1 1 d . . . . .
H1D H -0.116015 0.424971 0.291027 0.014 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2B 2.774(4) 1_756 ?
Ba1 O1C 2.776(4) . ?
Ba1 O1A 2.777(4) . ?
Ba1 O2D 2.787(4) 1_756 ?
Ba1 O3A 2.849(6) 2_757 ?
Ba1 O2B 2.860(5) 1_656 ?
Ba1 O1A 2.899(5) 1_655 ?
Ba1 O1B 2.915(4) 1_656 ?
Ba1 O2A 2.975(4) 1_655 ?
Ba1 O2C 3.006(14) 1_655 ?
Ba1 C1B 3.190(6) 1_656 ?
Ba1 C1A 3.253(6) 1_655 ?
Ba2 O1D 2.708(5) . ?
Ba2 O1D 2.753(5) 1_655 ?
Ba2 O1B 2.754(4) . ?
Ba2 O3B 2.767(5) 2_546 ?
Ba2 O3C 2.771(5) . ?
Ba2 O2A 2.834(4) . ?
Ba2 O3C 2.885(5) 1_455 ?
Ba2 O1C 2.975(5) 1_455 ?
Ba2 O2D 3.030(5) 1_655 ?
Ba2 C1D 3.240(6) 1_655 ?
Ba2 N1C 3.319(6) 1_455 ?
Ba2 Ba2 4.7256(3) 1_455 ?
O1A C1A 1.261(7) . ?
O2A C1A 1.254(7) . ?
C1A C2A 1.527(8) . ?
C2A N1A 1.484(8) . ?
C2A C3A 1.528(8) . ?
C3A C4A 1.544(9) . ?
C4A C5A 1.502(8) . ?
C5A O3A 1.246(8) . ?
C5A N1A 1.343(8) . ?
O1B C1B 1.258(7) . ?
O2B C1B 1.257(7) . ?
C1B C2B 1.525(8) . ?
C2B N1B 1.451(8) . ?
C2B C3B 1.551(8) . ?
C3B C4B 1.527(9) . ?
C4B C5B 1.502(9) . ?
C5B O3B 1.254(8) . ?
C5B N1B 1.344(8) . ?
O1C N1C 1.250(8) . ?
O2C N1C 1.246(14) . ?
O3C N1C 1.247(7) . ?
O1D C1D 1.269(7) . ?
O2D C1D 1.242(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2B Ba1 O1C 125.32(14) 1_756 . ?
O2B Ba1 O1A 165.74(13) 1_756 . ?
O1C Ba1 O1A 68.51(13) . . ?
O2B Ba1 O2D 78.40(14) 1_756 1_756 ?
O1C Ba1 O2D 148.45(14) . 1_756 ?
O1A Ba1 O2D 87.47(13) . 1_756 ?
O2B Ba1 O3A 69.89(13) 1_756 2_757 ?
O1C Ba1 O3A 78.48(14) . 2_757 ?
O1A Ba1 O3A 120.08(13) . 2_757 ?
O2D Ba1 O3A 132.68(14) 1_756 2_757 ?
O2B Ba1 O2B 114.01(14) 1_756 1_656 ?
O1C Ba1 O2B 92.76(14) . 1_656 ?
O1A Ba1 O2B 65.03(12) . 1_656 ?
O2D Ba1 O2B 95.26(14) 1_756 1_656 ?
O3A Ba1 O2B 68.39(13) 2_757 1_656 ?
O2B Ba1 O1A 64.55(12) 1_756 1_655 ?
O1C Ba1 O1A 98.90(13) . 1_655 ?
O1A Ba1 O1A 112.69(14) . 1_655 ?
O2D Ba1 O1A 71.02(13) 1_756 1_655 ?
O3A Ba1 O1A 120.97(13) 2_757 1_655 ?
O2B Ba1 O1A 166.28(12) 1_656 1_655 ?
O2B Ba1 O1B 75.17(13) 1_756 1_656 ?
O1C Ba1 O1B 135.92(14) . 1_656 ?
O1A Ba1 O1B 97.19(13) . 1_656 ?
O2D Ba1 O1B 64.75(13) 1_756 1_656 ?
O3A Ba1 O1B 73.61(13) 2_757 1_656 ?
O2B Ba1 O1B 45.35(12) 1_656 1_656 ?
O1A Ba1 O1B 124.64(12) 1_655 1_656 ?
O2B Ba1 O2A 108.59(13) 1_756 1_655 ?
O1C Ba1 O2A 68.08(12) . 1_655 ?
O1A Ba1 O2A 71.73(13) . 1_655 ?
O2D Ba1 O2A 85.51(12) 1_756 1_655 ?
O3A Ba1 O2A 137.19(13) 2_757 1_655 ?
O2B Ba1 O2A 136.65(12) 1_656 1_655 ?
O1A Ba1 O2A 44.54(11) 1_655 1_655 ?
O1B Ba1 O2A 149.01(12) 1_656 1_655 ?
O2B Ba1 O2C 69.0(3) 1_756 1_655 ?
O1C Ba1 O2C 58.5(3) . 1_655 ?
O1A Ba1 O2C 122.8(3) . 1_655 ?
O2D Ba1 O2C 129.2(3) 1_756 1_655 ?
O3A Ba1 O2C 69.9(3) 2_757 1_655 ?
O2B Ba1 O2C 133.1(3) 1_656 1_655 ?
O1A Ba1 O2C 60.2(3) 1_655 1_655 ?
O1B Ba1 O2C 135.5(3) 1_656 1_655 ?
O2A Ba1 O2C 70.1(3) 1_655 1_655 ?
O2B Ba1 C1B 92.17(14) 1_756 1_656 ?
O1C Ba1 C1B 112.94(15) . 1_656 ?
O1A Ba1 C1B 84.23(14) . 1_656 ?
O2D Ba1 C1B 83.26(14) 1_756 1_656 ?
O3A Ba1 C1B 64.36(14) 2_757 1_656 ?
O2B Ba1 C1B 23.17(13) 1_656 1_656 ?
O1A Ba1 C1B 147.87(13) 1_655 1_656 ?
O1B Ba1 C1B 23.23(14) 1_656 1_656 ?
O2A Ba1 C1B 153.85(14) 1_655 1_656 ?
O2C Ba1 C1B 134.2(3) 1_655 1_656 ?
O2B Ba1 C1A 87.26(13) 1_756 1_655 ?
O1C Ba1 C1A 86.43(14) . 1_655 ?
O1A Ba1 C1A 90.46(14) . 1_655 ?
O2D Ba1 C1A 73.15(13) 1_756 1_655 ?
O3A Ba1 C1A 136.56(14) 2_757 1_655 ?
O2B Ba1 C1A 153.69(13) 1_656 1_655 ?
O1A Ba1 C1A 22.73(13) 1_655 1_655 ?
O1B Ba1 C1A 136.69(12) 1_656 1_655 ?
O2A Ba1 C1A 22.67(13) 1_655 1_655 ?
O2C Ba1 C1A 67.5(3) 1_655 1_655 ?
C1B Ba1 C1A 156.04(14) 1_656 1_655 ?
O1D Ba2 O1D 119.83(16) . 1_655 ?
O1D Ba2 O1B 78.11(14) . . ?
O1D Ba2 O1B 91.26(13) 1_655 . ?
O1D Ba2 O3B 74.56(14) . 2_546 ?
O1D Ba2 O3B 76.39(15) 1_655 2_546 ?
O1B Ba2 O3B 138.52(13) . 2_546 ?
O1D Ba2 O3C 166.32(15) . . ?
O1D Ba2 O3C 62.24(13) 1_655 . ?
O1B Ba2 O3C 88.43(14) . . ?
O3B Ba2 O3C 118.11(14) 2_546 . ?
O1D Ba2 O2A 123.66(14) . . ?
O1D Ba2 O2A 92.67(13) 1_655 . ?
O1B Ba2 O2A 150.96(13) . . ?
O3B Ba2 O2A 70.13(13) 2_546 . ?
O3C Ba2 O2A 68.25(14) . . ?
O1D Ba2 O3C 61.30(14) . 1_455 ?
O1D Ba2 O3C 166.92(14) 1_655 1_455 ?
O1B Ba2 O3C 76.07(14) . 1_455 ?
O3B Ba2 O3C 115.30(15) 2_546 1_455 ?
O3C Ba2 O3C 113.34(17) . 1_455 ?
O2A Ba2 O3C 96.88(13) . 1_455 ?
O1D Ba2 O1C 104.61(14) . 1_455 ?
O1D Ba2 O1C 134.76(14) 1_655 1_455 ?
O1B Ba2 O1C 89.82(12) . 1_455 ?
O3B Ba2 O1C 126.89(14) 2_546 1_455 ?
O3C Ba2 O1C 72.59(14) . 1_455 ?
O2A Ba2 O1C 67.35(11) . 1_455 ?
O3C Ba2 O1C 43.71(13) 1_455 1_455 ?
O1D Ba2 O2D 79.16(14) . 1_655 ?
O1D Ba2 O2D 44.84(13) 1_655 1_655 ?
O1B Ba2 O2D 63.55(12) . 1_655 ?
O3B Ba2 O2D 80.96(14) 2_546 1_655 ?
O3C Ba2 O2D 97.12(13) . 1_655 ?
O2A Ba2 O2D 133.89(12) . 1_655 ?
O3C Ba2 O2D 128.27(12) 1_455 1_655 ?
O1C Ba2 O2D 152.10(12) 1_455 1_655 ?
O1D Ba2 C1D 100.72(15) . 1_655 ?
O1D Ba2 C1D 22.62(14) 1_655 1_655 ?
O1B Ba2 C1D 74.59(14) . 1_655 ?
O3B Ba2 C1D 80.50(16) 2_546 1_655 ?
O3C Ba2 C1D 77.68(14) . 1_655 ?
O2A Ba2 C1D 114.65(14) . 1_655 ?
O3C Ba2 C1D 148.29(15) 1_455 1_655 ?
O1C Ba2 C1D 146.73(15) 1_455 1_655 ?
O2D Ba2 C1D 22.54(14) 1_655 1_655 ?
O1D Ba2 N1C 82.59(15) . 1_455 ?
O1D Ba2 N1C 155.65(14) 1_655 1_455 ?
O1B Ba2 N1C 83.95(13) . 1_455 ?
O3B Ba2 N1C 122.01(15) 2_546 1_455 ?
O3C Ba2 N1C 93.70(14) . 1_455 ?
O2A Ba2 N1C 80.70(13) . 1_455 ?
O3C Ba2 N1C 21.77(14) 1_455 1_455 ?
O1C Ba2 N1C 22.05(14) 1_455 1_455 ?
O2D Ba2 N1C 145.26(13) 1_655 1_455 ?
C1D Ba2 N1C 156.96(15) 1_655 1_455 ?
O1D Ba2 Ba2 30.36(10) . 1_455 ?
O1D Ba2 Ba2 150.19(9) 1_655 1_455 ?
O1B Ba2 Ba2 82.48(10) . 1_455 ?
O3B Ba2 Ba2 89.12(10) 2_546 1_455 ?
O3C Ba2 Ba2 145.91(10) . 1_455 ?
O2A Ba2 Ba2 106.88(10) . 1_455 ?
O3C Ba2 Ba2 32.57(10) 1_455 1_455 ?
O1C Ba2 Ba2 74.58(10) 1_455 1_455 ?
O2D Ba2 Ba2 107.78(9) 1_655 1_455 ?
C1D Ba2 Ba2 130.12(11) 1_655 1_455 ?
N1C Ba2 Ba2 52.79(11) 1_455 1_455 ?
C1A O1A Ba1 150.0(4) . . ?
C1A O1A Ba1 94.6(3) . 1_455 ?
Ba1 O1A Ba1 112.69(14) . 1_455 ?
C1A O2A Ba2 135.2(4) . . ?
C1A O2A Ba1 91.2(3) . 1_455 ?
Ba2 O2A Ba1 111.43(13) . 1_455 ?
O2A C1A O1A 124.6(5) . . ?
O2A C1A C2A 119.7(5) . . ?
O1A C1A C2A 115.7(5) . . ?
O2A C1A Ba1 66.1(3) . 1_455 ?
O1A C1A Ba1 62.7(3) . 1_455 ?
C2A C1A Ba1 158.8(4) . 1_455 ?
N1A C2A C1A 112.4(5) . . ?
N1A C2A C3A 102.5(5) . . ?
C1A C2A C3A 114.0(5) . . ?
C2A C3A C4A 103.4(5) . . ?
C5A C4A C3A 103.7(5) . . ?
O3A C5A N1A 124.5(6) . . ?
O3A C5A C4A 126.6(6) . . ?
N1A C5A C4A 109.0(5) . . ?
C5A N1A C2A 113.0(5) . . ?
C5A O3A Ba1 144.2(4) . 2_747 ?
C1B O1B Ba2 131.0(4) . . ?
C1B O1B Ba1 90.8(3) . 1_454 ?
Ba2 O1B Ba1 118.21(15) . 1_454 ?
C1B O2B Ba1 146.1(4) . 1_354 ?
C1B O2B Ba1 93.3(3) . 1_454 ?
Ba1 O2B Ba1 114.01(14) 1_354 1_454 ?
O2B C1B O1B 124.6(5) . . ?
O2B C1B C2B 117.4(5) . . ?
O1B C1B C2B 118.1(5) . . ?
O2B C1B Ba1 63.5(3) . 1_454 ?
O1B C1B Ba1 66.0(3) . 1_454 ?
C2B C1B Ba1 155.7(4) . 1_454 ?
N1B C2B C1B 111.7(5) . . ?
N1B C2B C3B 102.4(5) . . ?
C1B C2B C3B 114.8(5) . . ?
C4B C3B C2B 103.5(5) . . ?
C5B C4B C3B 104.1(5) . . ?
O3B C5B N1B 125.6(6) . . ?
O3B C5B C4B 125.8(6) . . ?
N1B C5B C4B 108.6(5) . . ?
C5B N1B C2B 114.0(5) . . ?
C5B O3B Ba2 144.6(4) . 2_556 ?
N1C O1C Ba1 120.5(4) . . ?
N1C O1C Ba2 94.6(3) . 1_655 ?
Ba1 O1C Ba2 113.10(16) . 1_655 ?
N1C O2C Ba1 130.9(10) . 1_455 ?
N1C O3C Ba2 138.1(4) . . ?
N1C O3C Ba2 99.1(4) . 1_655 ?
Ba2 O3C Ba2 113.34(17) . 1_655 ?
O2C N1C O3C 121.6(10) . . ?
O2C N1C O1C 116.3(9) . . ?
O3C N1C O1C 121.9(5) . . ?
O2C N1C Ba2 168.9(8) . 1_655 ?
O3C N1C Ba2 59.1(3) . 1_655 ?
O1C N1C Ba2 63.3(3) . 1_655 ?
C1D O1D Ba2 127.2(4) . . ?
C1D O1D Ba2 100.8(4) . 1_455 ?
Ba2 O1D Ba2 119.83(16) . 1_455 ?
C1D O2D Ba1 115.0(4) . 1_354 ?
C1D O2D Ba2 88.3(4) . 1_455 ?
Ba1 O2D Ba2 113.46(15) 1_354 1_455 ?
O2D C1D O1D 124.3(6) . . ?
O2D C1D Ba2 69.2(3) . 1_455 ?
O1D C1D Ba2 56.6(3) . 1_455 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O3B 0.92 1.93 2.846(7) 173.1 2_546 yes
N1B H1B O3A 0.93 1.93 2.838(7) 167.1 2_556 yes

_refine_diff_density_max         0.876
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.155



# start Validation Reply Form
_vrf_PLAT220_Compound1-D         
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: The crystal structure contains one nitrate anion in which one of
the oxygen atoms linked to metal centres presents an unusual large ellipsoid.
Though this fact could a priori mean that its scattering factor is wrong or 
that any surrounding atom is incorrect, these possibilities have been discarded
by checking the presence of nitrate in the compound. Moreover, the existence of
nitrate in the structure is logical since barium nitrate was employed as 
metal source.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_preparation       'Luminescent,Circularly Polarized Luminescence'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1-L
_database_code_depnum_ccdc_archive 'CCDC 2048179'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        
Poly[(mu3-formato-kO:k2O,O':kO'')bis(mu4-L-pyroglutamato-kO:k2O,O':kO''':kO'''')(mu4-nitrato-k2O,O':kO:kO':kO'')dibarium(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H13 Ba2 N3 O11'
_chemical_formula_sum            'C11 H13 Ba2 N3 O11'
_chemical_formula_weight         637.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.7286(6)
_cell_length_b                   19.388(2)
_cell_length_c                   9.3133(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.383(2)
_cell_angle_gamma                90
_cell_volume                     853.09(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4960
_cell_measurement_theta_min      2.101
_cell_measurement_theta_max      28.484


_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            4960
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_point_group_measured_fraction_full 0.874
_reflns_number_total             3319
_reflns_number_gt                3183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_max     0.618
_reflns_Friedel_fraction_full    0.743

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The chiral structure consists of the right-handed
 L-pyro ligand. The structure contains one nitrate ligand
 that seems to be disordered, although such disorder could
 not be solved. That is why one of the oxygen atoms belonging
 to the nitrate ion presents a significantly large A.D.P. that
 has to be restrained during the last cycles of the refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     244
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.68022(10) 0.28265(2) 0.38767(5) 0.00986(12) Uani 1 1 d . . . . .
Ba2 Ba 0.62909(9) 0.21714(2) -0.10978(5) 0.00975(12) Uani 1 1 d . . . . .
N1A N 1.2517(14) 0.0434(4) 0.6387(8) 0.0087(15) Uani 1 1 d . U . . .
N1B N 0.7213(14) -0.0459(4) -0.1365(8) 0.0122(15) Uani 1 1 d . . . . .
N1C N 0.0863(18) 0.1831(4) 0.1981(9) 0.0245(18) Uani 1 1 d . . . . .
C1A C 0.9969(16) 0.1545(4) 0.6413(8) 0.0098(15) Uani 1 1 d . . . . .
C2A C 1.1192(18) 0.0977(5) 0.5526(10) 0.0131(19) Uani 1 1 d . . . . .
H2A H 1.262365 0.117838 0.492065 0.016 Uiso 1 1 calc R U . . .
C3A C 0.9008(18) 0.0591(5) 0.4547(10) 0.0156(19) Uani 1 1 d . . . . .
H3A1 H 0.887074 0.079368 0.359419 0.019 Uiso 1 1 calc R U . . .
H3A2 H 0.715146 0.059328 0.495264 0.019 Uiso 1 1 calc R U . . .
C4A C 1.023(2) -0.0148(5) 0.4501(10) 0.019(2) Uani 1 1 d . . . . .
H4A1 H 0.873417 -0.048984 0.450086 0.022 Uiso 1 1 calc R U . . .
H4A2 H 1.132822 -0.021425 0.365377 0.022 Uiso 1 1 calc R U . . .
C5A C 1.2106(17) -0.0199(5) 0.5859(9) 0.0111(18) Uani 1 1 d . . . . .
C1B C 0.2466(17) 0.3326(4) 0.0486(8) 0.0094(15) Uani 1 1 d . . . . .
C2B C 0.9047(17) -0.0997(5) -0.0680(10) 0.0120(19) Uani 1 1 d . . . . .
H2B H 1.066904 -0.107507 -0.128139 0.014 Uiso 1 1 calc R U . . .
C3B C 1.0080(18) -0.0636(5) 0.0697(9) 0.0146(19) Uani 1 1 d . . . . .
H3B1 H 1.200013 -0.077444 0.096796 0.018 Uiso 1 1 calc R U . . .
H3B2 H 0.886202 -0.074187 0.147993 0.018 Uiso 1 1 calc R U . . .
C4B C 0.9949(18) 0.0136(5) 0.0322(10) 0.016(2) Uani 1 1 d . . . . .
H4B1 H 0.945230 0.040885 0.114660 0.019 Uiso 1 1 calc R U . . .
H4B2 H 1.174295 0.029696 -0.001918 0.019 Uiso 1 1 calc R U . . .
C5B C 0.7672(16) 0.0169(5) -0.0845(9) 0.0129(19) Uani 1 1 d . . . . .
C1D C 0.2587(17) 0.3230(4) -0.3606(10) 0.0159(18) Uani 1 1 d . . . . .
H1D H 0.116987 0.325164 -0.294408 0.019 Uiso 1 1 calc R U . . .
O1A O 0.7730(12) 0.1840(3) 0.5979(6) 0.0138(12) Uani 1 1 d . . . . .
O2A O 1.1285(12) 0.1694(3) 0.7584(6) 0.0133(12) Uani 1 1 d . . . . .
O3A O 1.3112(13) -0.0738(4) 0.6386(7) 0.0162(15) Uani 1 1 d . . . . .
O1B O 0.4881(13) 0.3227(3) 0.1082(6) 0.0138(12) Uani 1 1 d . . . . .
O2B O 0.1163(11) 0.2893(3) -0.0305(5) 0.0125(11) Uani 1 1 d . . . . .
O3B O 0.6400(12) 0.0701(4) -0.1281(7) 0.0153(16) Uani 1 1 d . . . . .
O1C O 0.1849(12) 0.2148(3) 0.3056(6) 0.0147(12) Uani 1 1 d . . . . .
O3C O -0.1717(12) 0.1805(3) 0.1637(6) 0.0149(12) Uani 1 1 d . . . . .
O1D O 0.5118(12) 0.3200(3) -0.3118(6) 0.0150(13) Uani 1 1 d . . . . .
O2D O 0.1846(13) 0.3233(3) -0.4907(6) 0.0156(13) Uani 1 1 d . . . . .
H1A H 1.385103 0.054006 0.710945 0.023 Uiso 1 1 d . U . . .
H1B H 0.601308 -0.057351 -0.213193 0.023 Uiso 1 1 d . U . . .
O2C O 0.241(6) 0.1567(16) 0.108(3) 0.256(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2D 2.714(6) 1_656 ?
Ba1 O1A 2.759(5) . ?
Ba1 O2D 2.760(6) 1_556 ?
Ba1 O1C 2.766(5) . ?
Ba1 O3A 2.794(8) 2_756 ?
Ba1 O1B 2.829(5) . ?
Ba1 O1C 2.857(6) 1_655 ?
Ba1 O3C 2.981(6) 1_655 ?
Ba1 O1D 3.030(6) 1_556 ?
Ba1 C1D 3.236(9) 1_556 ?
Ba1 N1C 3.288(8) 1_655 ?
Ba1 Ba1 4.7286(6) 1_655 ?
Ba2 O2B 2.769(5) 1_655 ?
Ba2 O3C 2.772(5) 1_655 ?
Ba2 O2A 2.779(5) 1_454 ?
Ba2 O1D 2.782(5) . ?
Ba2 O3B 2.857(8) . ?
Ba2 O2A 2.860(6) 1_554 ?
Ba2 O1A 2.905(5) 1_554 ?
Ba2 O2B 2.921(5) . ?
Ba2 O1B 2.977(6) . ?
Ba2 O2C 3.03(3) . ?
Ba2 C1A 3.196(8) 1_554 ?
Ba2 C1B 3.267(8) . ?
N1A C5A 1.334(11) . ?
N1A C2A 1.450(11) . ?
N1A H1A 0.9259 . ?
N1B C5B 1.326(12) . ?
N1B C2B 1.483(11) . ?
N1B H1B 0.9205 . ?
N1C O2C 1.24(3) . ?
N1C O1C 1.249(9) . ?
N1C O3C 1.249(10) . ?
C1A O1A 1.256(9) . ?
C1A O2A 1.267(8) . ?
C1A C2A 1.506(12) . ?
C2A C3A 1.543(11) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.547(13) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.516(11) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A O3A 1.241(11) . ?
C1B O2B 1.260(9) . ?
C1B O1B 1.264(9) . ?
C1B C2B 1.510(11) 2_655 ?
C2B C3B 1.523(12) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.538(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.499(12) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B O3B 1.252(12) . ?
C1D O2D 1.247(10) . ?
C1D O1D 1.263(9) . ?
C1D H1D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2D Ba1 O1A 78.10(17) 1_656 . ?
O2D Ba1 O2D 119.5(2) 1_656 1_556 ?
O1A Ba1 O2D 91.09(17) . 1_556 ?
O2D Ba1 O1C 166.53(18) 1_656 . ?
O1A Ba1 O1C 88.52(17) . . ?
O2D Ba1 O1C 61.66(16) 1_556 . ?
O2D Ba1 O3A 74.45(17) 1_656 2_756 ?
O1A Ba1 O3A 138.59(17) . 2_756 ?
O2D Ba1 O3A 76.56(19) 1_556 2_756 ?
O1C Ba1 O3A 117.69(17) . 2_756 ?
O2D Ba1 O1B 123.20(18) 1_656 . ?
O1A Ba1 O1B 151.45(17) . . ?
O2D Ba1 O1B 93.09(17) 1_556 . ?
O1C Ba1 O1B 68.93(17) . . ?
O3A Ba1 O1B 69.61(17) 2_756 . ?
O2D Ba1 O1C 61.05(17) 1_656 1_655 ?
O1A Ba1 O1C 76.16(17) . 1_655 ?
O2D Ba1 O1C 166.96(17) 1_556 1_655 ?
O1C Ba1 O1C 114.5(2) . 1_655 ?
O3A Ba1 O1C 114.82(19) 2_756 1_655 ?
O1B Ba1 O1C 96.89(16) . 1_655 ?
O2D Ba1 O3C 104.89(17) 1_656 1_655 ?
O1A Ba1 O3C 90.05(16) . 1_655 ?
O2D Ba1 O3C 134.83(16) 1_556 1_655 ?
O1C Ba1 O3C 73.23(17) . 1_655 ?
O3A Ba1 O3C 126.58(19) 2_756 1_655 ?
O1B Ba1 O3C 67.32(15) . 1_655 ?
O1C Ba1 O3C 44.25(15) 1_655 1_655 ?
O2D Ba1 O1D 78.76(17) 1_656 1_556 ?
O1A Ba1 O1D 63.26(15) . 1_556 ?
O2D Ba1 O1D 44.94(15) 1_556 1_556 ?
O1C Ba1 O1D 96.71(16) . 1_556 ?
O3A Ba1 O1D 81.27(18) 2_756 1_556 ?
O1B Ba1 O1D 134.25(17) . 1_556 ?
O1C Ba1 O1D 127.72(15) 1_655 1_556 ?
O3C Ba1 O1D 152.08(16) 1_655 1_556 ?
O2D Ba1 C1D 100.62(19) 1_656 1_556 ?
O1A Ba1 C1D 74.8(2) . 1_556 ?
O2D Ba1 C1D 22.25(18) 1_556 1_556 ?
O1C Ba1 C1D 77.01(18) . 1_556 ?
O3A Ba1 C1D 80.5(2) 2_756 1_556 ?
O1B Ba1 C1D 114.61(19) . 1_556 ?
O1C Ba1 C1D 148.39(19) 1_655 1_556 ?
O3C Ba1 C1D 146.85(19) 1_655 1_556 ?
O1D Ba1 C1D 22.96(17) 1_556 1_556 ?
O2D Ba1 N1C 82.64(19) 1_656 1_655 ?
O1A Ba1 N1C 83.98(18) . 1_655 ?
O2D Ba1 N1C 155.88(19) 1_556 1_655 ?
O1C Ba1 N1C 94.54(19) . 1_655 ?
O3A Ba1 N1C 121.8(2) 2_756 1_655 ?
O1B Ba1 N1C 80.75(19) . 1_655 ?
O1C Ba1 N1C 22.05(17) 1_655 1_655 ?
O3C Ba1 N1C 22.30(18) 1_655 1_655 ?
O1D Ba1 N1C 144.91(18) 1_556 1_655 ?
C1D Ba1 N1C 157.2(2) 1_556 1_655 ?
O2D Ba1 Ba1 30.54(13) 1_656 1_655 ?
O1A Ba1 Ba1 82.56(12) . 1_655 ?
O2D Ba1 Ba1 150.02(11) 1_556 1_655 ?
O1C Ba1 Ba1 146.65(12) . 1_655 ?
O3A Ba1 Ba1 88.96(13) 2_756 1_655 ?
O1B Ba1 Ba1 106.43(13) . 1_655 ?
O1C Ba1 Ba1 32.17(11) 1_655 1_655 ?
O3C Ba1 Ba1 74.70(11) 1_655 1_655 ?
O1D Ba1 Ba1 107.53(11) 1_556 1_655 ?
C1D Ba1 Ba1 130.24(14) 1_556 1_655 ?
N1C Ba1 Ba1 52.68(15) 1_655 1_655 ?
O2B Ba2 O3C 68.75(17) 1_655 1_655 ?
O2B Ba2 O2A 165.88(16) 1_655 1_454 ?
O3C Ba2 O2A 124.83(17) 1_655 1_454 ?
O2B Ba2 O1D 87.61(17) 1_655 . ?
O3C Ba2 O1D 148.89(17) 1_655 . ?
O2A Ba2 O1D 78.33(16) 1_454 . ?
O2B Ba2 O3B 120.21(17) 1_655 . ?
O3C Ba2 O3B 78.02(18) 1_655 . ?
O2A Ba2 O3B 70.04(17) 1_454 . ?
O1D Ba2 O3B 132.74(17) . . ?
O2B Ba2 O2A 65.49(15) 1_655 1_554 ?
O3C Ba2 O2A 93.22(16) 1_655 1_554 ?
O2A Ba2 O2A 113.96(19) 1_454 1_554 ?
O1D Ba2 O2A 94.97(17) . 1_554 ?
O3B Ba2 O2A 68.55(17) . 1_554 ?
O2B Ba2 O1A 97.86(16) 1_655 1_554 ?
O3C Ba2 O1A 136.10(17) 1_655 1_554 ?
O2A Ba2 O1A 74.98(17) 1_454 1_554 ?
O1D Ba2 O1A 64.69(16) . 1_554 ?
O3B Ba2 O1A 73.62(17) . 1_554 ?
O2A Ba2 O1A 45.31(15) 1_554 1_554 ?
O2B Ba2 O2B 112.39(19) 1_655 . ?
O3C Ba2 O2B 98.32(16) 1_655 . ?
O2A Ba2 O2B 64.55(15) 1_454 . ?
O1D Ba2 O2B 71.53(17) . . ?
O3B Ba2 O2B 120.69(16) . . ?
O2A Ba2 O2B 166.50(15) 1_554 . ?
O1A Ba2 O2B 124.88(15) 1_554 . ?
O2B Ba2 O1B 71.25(16) 1_655 . ?
O3C Ba2 O1B 68.09(15) 1_655 . ?
O2A Ba2 O1B 108.61(17) 1_454 . ?
O1D Ba2 O1B 85.68(16) . . ?
O3B Ba2 O1B 137.02(17) . . ?
O2A Ba2 O1B 136.65(16) 1_554 . ?
O1A Ba2 O1B 149.16(16) 1_554 . ?
O2B Ba2 O1B 44.50(15) . . ?
O2B Ba2 O2C 122.5(5) 1_655 . ?
O3C Ba2 O2C 58.5(5) 1_655 . ?
O2A Ba2 O2C 68.8(5) 1_454 . ?
O1D Ba2 O2C 128.4(6) . . ?
O3B Ba2 O2C 70.6(6) . . ?
O2A Ba2 O2C 134.2(6) 1_554 . ?
O1A Ba2 O2C 135.6(5) 1_554 . ?
O2B Ba2 O2C 58.9(6) . . ?
O1B Ba2 O2C 69.5(6) . . ?
O2B Ba2 C1A 85.04(17) 1_655 1_554 ?
O3C Ba2 C1A 113.25(18) 1_655 1_554 ?
O2A Ba2 C1A 91.85(18) 1_454 1_554 ?
O1D Ba2 C1A 83.16(18) . 1_554 ?
O3B Ba2 C1A 64.25(19) . 1_554 ?
O2A Ba2 C1A 23.32(15) 1_554 1_554 ?
O1A Ba2 C1A 23.13(17) 1_554 1_554 ?
O2B Ba2 C1A 148.00(16) . 1_554 ?
O1B Ba2 C1A 154.16(19) . 1_554 ?
O2C Ba2 C1A 134.6(6) . 1_554 ?
O2B Ba2 C1B 90.21(18) 1_655 . ?
O3C Ba2 C1B 86.24(17) 1_655 . ?
O2A Ba2 C1B 87.14(18) 1_454 . ?
O1D Ba2 C1B 73.48(18) . . ?
O3B Ba2 C1B 136.24(18) . . ?
O2A Ba2 C1B 153.85(18) 1_554 . ?
O1A Ba2 C1B 136.87(17) 1_554 . ?
O2B Ba2 C1B 22.62(16) . . ?
O1B Ba2 C1B 22.74(16) . . ?
O2C Ba2 C1B 66.4(6) . . ?
C1A Ba2 C1B 156.35(19) 1_554 . ?
C5A N1A C2A 114.3(7) . . ?
C5A N1A H1A 123.8 . . ?
C2A N1A H1A 120.4 . . ?
C5B N1B C2B 113.9(7) . . ?
C5B N1B H1B 126.2 . . ?
C2B N1B H1B 119.7 . . ?
O2C N1C O1C 122.2(16) . . ?
O2C N1C O3C 113.9(16) . . ?
O1C N1C O3C 123.6(8) . . ?
O2C N1C Ba1 167.3(15) . 1_455 ?
O1C N1C Ba1 59.2(4) . 1_455 ?
O3C N1C Ba1 64.9(4) . 1_455 ?
O1A C1A O2A 123.4(7) . . ?
O1A C1A C2A 119.7(7) . . ?
O2A C1A C2A 116.9(7) . . ?
O1A C1A Ba2 65.4(4) . 1_556 ?
O2A C1A Ba2 63.3(4) . 1_556 ?
C2A C1A Ba2 155.3(6) . 1_556 ?
N1A C2A C1A 113.2(7) . . ?
N1A C2A C3A 103.8(7) . . ?
C1A C2A C3A 114.6(7) . . ?
N1A C2A H2A 108.3 . . ?
C1A C2A H2A 108.3 . . ?
C3A C2A H2A 108.3 . . ?
C2A C3A C4A 102.9(7) . . ?
C2A C3A H3A1 111.2 . . ?
C4A C3A H3A1 111.2 . . ?
C2A C3A H3A2 111.2 . . ?
C4A C3A H3A2 111.2 . . ?
H3A1 C3A H3A2 109.1 . . ?
C5A C4A C3A 104.1(7) . . ?
C5A C4A H4A1 110.9 . . ?
C3A C4A H4A1 110.9 . . ?
C5A C4A H4A2 110.9 . . ?
C3A C4A H4A2 110.9 . . ?
H4A1 C4A H4A2 109.0 . . ?
O3A C5A N1A 125.6(8) . . ?
O3A C5A C4A 125.8(8) . . ?
N1A C5A C4A 108.6(8) . . ?
O2B C1B O1B 124.5(7) . . ?
O2B C1B C2B 115.3(7) . 2_655 ?
O1B C1B C2B 120.2(7) . 2_655 ?
O2B C1B Ba2 63.0(4) . . ?
O1B C1B Ba2 65.6(4) . . ?
C2B C1B Ba2 157.5(5) 2_655 . ?
N1B C2B C1B 113.0(7) . 2_645 ?
N1B C2B C3B 101.6(7) . . ?
C1B C2B C3B 115.8(7) 2_645 . ?
N1B C2B H2B 108.7 . . ?
C1B C2B H2B 108.7 2_645 . ?
C3B C2B H2B 108.7 . . ?
C2B C3B C4B 104.3(7) . . ?
C2B C3B H3B1 110.9 . . ?
C4B C3B H3B1 110.9 . . ?
C2B C3B H3B2 110.9 . . ?
C4B C3B H3B2 110.9 . . ?
H3B1 C3B H3B2 108.9 . . ?
C5B C4B C3B 103.2(7) . . ?
C5B C4B H4B1 111.1 . . ?
C3B C4B H4B1 111.1 . . ?
C5B C4B H4B2 111.1 . . ?
C3B C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109.1 . . ?
O3B C5B N1B 124.7(8) . . ?
O3B C5B C4B 126.3(9) . . ?
N1B C5B C4B 109.1(8) . . ?
O2D C1D O1D 125.0(8) . . ?
O2D C1D Ba1 56.9(4) . 1_554 ?
O1D C1D Ba1 69.3(5) . 1_554 ?
O2D C1D H1D 117.5 . . ?
O1D C1D H1D 117.5 . . ?
Ba1 C1D H1D 166.8 1_554 . ?
C1A O1A Ba1 130.6(5) . . ?
C1A O1A Ba2 91.5(4) . 1_556 ?
Ba1 O1A Ba2 118.4(2) . 1_556 ?
C1A O2A Ba2 146.6(5) . 1_656 ?
C1A O2A Ba2 93.4(5) . 1_556 ?
Ba2 O2A Ba2 113.96(19) 1_656 1_556 ?
C5A O3A Ba1 144.2(6) . 2_746 ?
C1B O1B Ba1 134.1(5) . . ?
C1B O1B Ba2 91.6(4) . . ?
Ba1 O1B Ba2 111.50(18) . . ?
C1B O2B Ba2 150.8(5) . 1_455 ?
C1B O2B Ba2 94.4(4) . . ?
Ba2 O2B Ba2 112.39(19) 1_455 . ?
C5B O3B Ba2 144.2(6) . . ?
N1C O1C Ba1 137.7(5) . . ?
N1C O1C Ba1 98.8(5) . 1_455 ?
Ba1 O1C Ba1 114.5(2) . 1_455 ?
N1C O3C Ba2 121.1(5) . 1_455 ?
N1C O3C Ba1 92.8(5) . 1_455 ?
Ba2 O3C Ba1 113.06(19) 1_455 1_455 ?
C1D O1D Ba2 115.8(6) . . ?
C1D O1D Ba1 87.7(5) . 1_554 ?
Ba2 O1D Ba1 113.63(19) . 1_554 ?
C1D O2D Ba1 127.7(5) . 1_454 ?
C1D O2D Ba1 100.9(5) . 1_554 ?
Ba1 O2D Ba1 119.5(2) 1_454 1_554 ?
N1C O2C Ba2 133(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O3B 0.93 1.91 2.833(9) 174.4 1_656 yes
N1B H1B O3A 0.92 1.93 2.847(9) 172.2 1_454 yes

_refine_diff_density_max         1.345
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.137





# start Validation Reply Form
_vrf_PLAT234_Compound1-L         
;
PROBLEM: Large Hirshfeld Difference O3C      --N1C      .       0.45 Ang.  
RESPONSE: The crystal structure contains one nitrate anion in which one of
the oxygen atoms linked to metal centres presents an unusual large ellipsoid.
Though this fact could a priori mean that its scattering factor is wrong or 
that any surrounding atom is incorrect, these possibilities have been discarded
by checking the presence of nitrate in the compound. Moreover, the existence of
nitrate in the structure is logical since barium nitrate was employed as 
metal source. 
;
_vrf_PLAT230_Compound1-L         
;
PROBLEM: Hirshfeld Test Diff for    O2C      --N1C      .       16.7 s.u.  
RESPONSE: The crystal structure contains one nitrate anion in which one of
the oxygen atoms linked to metal centres presents an unusual large ellipsoid.
Though this fact could a priori mean that its scattering factor is wrong or 
that any surrounding atom is incorrect, these possibilities have been discarded
by checking the presence of nitrate in the compound. Moreover, the existence of
nitrate in the structure is logical since barium nitrate was employed as 
metal source. 
;
_vrf_PLAT241_Compound1-L         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O3C Check 
RESPONSE: The somewhat large thermal ellipsoid shown by this atom may correspond
to a unaccurate absorption correction achieved because of the needle shape of the 
crystal. The electron density present for the atom is quite low as to correctly 
place an oxygen atom, although the rest of characterization performed confirms the
occurrence of nitrate ions in the structure.
;
_vrf_PLAT220_Compound1-L         
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: The somewhat large thermal ellipsoid shown by this atom may correspond
to a unaccurate absorption correction achieved because of the needle shape of the 
crystal. The electron density present for the atom is quite low as to correctly 
place an oxygen atom, although the rest of characterization performed confirms the
occurrence of nitrate ions in the structure.
;
_vrf_PLAT242_Compound1-L         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Ba2 Check 
RESPONSE: The small thermal ellipsoid shown by this atom may correspond
to a unaccurate absorption correction achieved because of the needle shape of the 
crystal. This error is in line with all preceding comments.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_preparation       'Luminescent,Circularly Polarized Luminescence'
