#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:15:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301787 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/12/1561207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561207
loop_
_publ_author_name
'Guo, Meng Yue'
'Zhang, Xin'
'Zhao, Liang'
'Li, Yue Kang'
'Chen, Dian Yu'
'Yang, Gao Wen'
'Li, Qiao Yun'
_publ_section_title
;
 Regulation of deprotonation of 3,3-di(1H-tetrazol-5-yl)pentanedioic acid:
 Solvothermal synthesis of La(III) and heterometallic La(III)/Cu(II)
 compounds for ablation of A549 cells
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              104
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2018.01.006
_journal_volume                  259
_journal_year                    2018
_chemical_formula_moiety         ' C7 H8 N8 O4, H2 O'
_chemical_formula_sum            'C7 H10 N8 O5'
_chemical_formula_weight         286.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1446(14)
_cell_length_b                   11.535(2)
_cell_length_c                   14.236(3)
_cell_measurement_reflns_used    11804
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.12
_cell_volume                     1171.4(4)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11804
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9728
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1826
_reflns_number_total             2680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ligand.cif
_cod_data_source_block           t3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4949(4) 0.7896(2) 0.09319(17) 0.0277(6) Uani 1 1 d . . .
O1 O 0.0598(4) 0.86475(18) 0.03187(15) 0.0440(7) Uani 1 1 d . . .
N4 N 0.3577(3) 0.6403(2) 0.02943(16) 0.0259(6) Uani 1 1 d . . .
H4C H 0.2808 0.5837 0.0194 0.031 Uiso 1 1 calc R . .
N5 N -0.1132(4) 0.6564(2) 0.20488(17) 0.0268(6) Uani 1 1 d . . .
H5A H -0.1265 0.6980 0.2542 0.032 Uiso 1 1 calc R . .
O3 O 0.3179(4) 0.48125(19) 0.21954(17) 0.0508(7) Uani 1 1 d . . .
N2 N 0.5826(4) 0.7572(2) 0.01453(18) 0.0326(7) Uani 1 1 d . . .
C3 C 0.2185(4) 0.7227(2) 0.17863(18) 0.0211(6) Uani 1 1 d . . .
N7 N -0.1680(4) 0.5388(2) 0.09324(18) 0.0337(7) Uani 1 1 d . . .
C2 C 0.1691(4) 0.8520(2) 0.19399(19) 0.0251(7) Uani 1 1 d . . .
H2A H 0.0781 0.8567 0.2419 0.030 Uiso 1 1 calc R . .
H2B H 0.2813 0.8923 0.2176 0.030 Uiso 1 1 calc R . .
C7 C 0.0393(4) 0.6541(2) 0.15431(19) 0.0211(6) Uani 1 1 d . . .
N8 N 0.0077(4) 0.5820(2) 0.08365(18) 0.0325(7) Uani 1 1 d . . .
C4 C 0.3127(4) 0.6787(2) 0.27395(18) 0.0242(7) Uani 1 1 d . . .
H4A H 0.4315 0.7186 0.2847 0.029 Uiso 1 1 calc R . .
H4B H 0.2336 0.7011 0.3241 0.029 Uiso 1 1 calc R . .
N3 N 0.5004(4) 0.6676(2) -0.02441(18) 0.0327(7) Uani 1 1 d . . .
N6 N -0.2418(4) 0.5835(2) 0.16623(18) 0.0317(6) Uani 1 1 d . . .
O2 O 0.0612(4) 1.02267(19) 0.12083(16) 0.0584(9) Uani 1 1 d . . .
H2C H 0.0171 1.0522 0.0696 0.088 Uiso 1 1 d R . .
C1 C 0.0917(4) 0.9130(2) 0.1077(2) 0.0261(7) Uani 1 1 d . . .
C6 C 0.3547(4) 0.7149(2) 0.10080(19) 0.0206(6) Uani 1 1 d . . .
O4 O 0.4167(3) 0.52161(19) 0.36654(15) 0.0482(7) Uani 1 1 d . . .
H4D H 0.4350 0.4488 0.3682 0.072 Uiso 1 1 d R . .
C5 C 0.3484(4) 0.5501(3) 0.2814(2) 0.0267(7) Uani 1 1 d . . .
O5 O -0.1436(4) 0.7845(2) 0.36363(17) 0.0560(8) Uani 1 1 d . . .
H5B H -0.2372 0.8297 0.3564 0.084 Uiso 1 1 d R . .
H5C H -0.1588 0.7397 0.4100 0.084 Uiso 1 1 d R . .
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'
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
C6 N1 N2 105.8(2) . .
C6 N4 N3 109.1(2) . .
C6 N4 H4C 125.4 . .
N3 N4 H4C 125.4 . .
N6 N5 C7 109.1(2) . .
N6 N5 H5A 125.5 . .
C7 N5 H5A 125.5 . .
N3 N2 N1 110.5(2) . .
C6 C3 C7 111.5(2) . .
C6 C3 C2 108.7(2) . .
C7 C3 C2 109.6(2) . .
C6 C3 C4 110.6(2) . .
C7 C3 C4 110.0(2) . .
C2 C3 C4 106.2(2) . .
N6 N7 N8 110.7(2) . .
C1 C2 C3 114.4(2) . .
C1 C2 H2A 108.6 . .
C3 C2 H2A 108.7 . .
C1 C2 H2B 108.6 . .
C3 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N8 C7 N5 108.3(2) . .
N8 C7 C3 127.3(3) . .
N5 C7 C3 124.4(2) . .
C7 N8 N7 105.9(2) . .
C5 C4 C3 116.3(2) . .
C5 C4 H4A 108.2 . .
C3 C4 H4A 108.2 . .
C5 C4 H4B 108.2 . .
C3 C4 H4B 108.2 . .
H4A C4 H4B 107.4 . .
N2 N3 N4 106.4(2) . .
N7 N6 N5 106.1(2) . .
C1 O2 H2C 108.9 . .
O1 C1 O2 123.1(3) . .
O1 C1 C2 123.5(3) . .
O2 C1 C2 113.4(3) . .
N4 C6 N1 108.2(2) . .
N4 C6 C3 129.3(2) . .
N1 C6 C3 122.5(2) . .
C5 O4 H4D 108.6 . .
O3 C5 O4 123.5(3) . .
O3 C5 C4 125.3(3) . .
O4 C5 C4 111.2(2) . .
H5B O5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.330(4) .
N1 N2 1.366(3) .
O1 C1 1.224(3) .
N4 C6 1.333(3) .
N4 N3 1.347(3) .
N4 H4C 0.8600 .
N5 N6 1.341(4) .
N5 C7 1.340(4) .
N5 H5A 0.8600 .
O3 C5 1.197(4) .
N2 N3 1.297(4) .
C3 C6 1.517(4) .
C3 C7 1.528(4) .
C3 C2 1.551(4) .
C3 C4 1.565(4) .
N7 N6 1.298(3) .
N7 N8 1.364(4) .
C2 C1 1.496(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C7 N8 1.315(4) .
C4 C5 1.508(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
O2 C1 1.298(3) .
O2 H2C 0.8499 .
O4 C5 1.322(3) .
O4 H4D 0.8500 .
O5 H5B 0.8500 .
O5 H5C 0.8499 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307352
