#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/64/7236404.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_7236404
loop_
_publ_author_name
'Kommu, Nagarjuna'
'Balaraju, M.'
'Ghule, Vikas D.'
'Sahoo, Akhila K.'
_publ_section_title
;
 Synthetic manifestation of nitro substituted tetrazole-N-(hetero)aryl
 derivatives and energetic studies
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              7366
_journal_paper_doi               10.1039/C6TA10621H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C7 H3 N7 O6'
_chemical_formula_weight         281.16
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-07 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2628(3)
_cell_length_b                   10.5375(4)
_cell_length_c                   13.5924(5)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5190
_cell_measurement_theta_min      3.2420
_cell_volume                     1040.25(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury v. 1.3 (CCDC)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2410
_diffrn_reflns_theta_full        71.43
_diffrn_reflns_theta_max         71.43
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       round
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1062P)²+0.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                1582
_reflns_number_total             1604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta10621h2.cif
_cod_data_source_block           exp_8701
_cod_original_cell_volume        1040.25(6)
_cod_database_code               7236404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.8169(4) 0.8178(3) 0.2369(2) 0.0282(6) Uani 1 1 d .
N2 N 0.9613(4) 0.7590(2) 0.18398(18) 0.0308(6) Uani 1 1 d .
C3 C 0.6887(5) 0.8803(3) 0.3909(2) 0.0323(7) Uani 1 1 d .
C4 C 0.5236(4) 0.9175(3) 0.2415(2) 0.0317(7) Uani 1 1 d .
N5 N 0.3655(4) 0.9665(3) 0.1869(2) 0.0436(7) Uani 1 1 d .
C6 C 0.5321(4) 0.9264(3) 0.3447(2) 0.0328(7) Uani 1 1 d .
C7 C 0.8310(5) 0.8261(3) 0.3388(2) 0.0323(7) Uani 1 1 d .
H7 H 0.9348 0.7956 0.3711 0.039 Uiso 1 1 calc R
C8 C 0.6634(5) 0.8636(3) 0.1883(2) 0.0321(7) Uani 1 1 d .
H8 H 0.6551 0.8579 0.1202 0.038 Uiso 1 1 calc R
N9 N 0.7123(5) 0.8898(3) 0.4988(2) 0.0438(7) Uani 1 1 d .
C10 C 1.1114(4) 0.7144(3) 0.2300(2) 0.0348(7) Uani 1 1 d .
H10 H 1.1355 0.7197 0.2971 0.042 Uiso 1 1 calc R
N11 N 0.3791(4) 0.9842(3) 0.3992(2) 0.0440(7) Uani 1 1 d .
O12 O 0.3461(5) 0.9312(4) 0.1038(2) 0.0673(9) Uani 1 1 d .
N1 N 1.1334(4) 0.6722(3) 0.0744(2) 0.0461(7) Uani 1 1 d .
N3 N 1.2144(5) 0.6639(3) 0.1660(3) 0.0522(8) Uani 1 1 d .
N4 N 0.9787(5) 0.7317(3) 0.0869(3) 0.0531(9) Uani 1 1 d .
O1 O 0.5834(5) 0.9264(4) 0.5467(2) 0.0774(11) Uani 1 1 d .
O2 O 0.8621(5) 0.8649(4) 0.5323(2) 0.0701(10) Uani 1 1 d .
O3 O 0.3938(4) 1.0957(3) 0.4207(2) 0.0561(8) Uani 1 1 d .
O4 O 0.2492(5) 0.9172(4) 0.4166(3) 0.0854(13) Uani 1 1 d .
O5 O 0.2571(6) 1.0353(5) 0.2285(3) 0.1094(18) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C8 C1 C7 120.9(3)
C8 C1 N2 120.5(3)
C7 C1 N2 118.7(3)
C10 N2 N4 107.7(3)
C10 N2 C1 121.2(2)
N4 N2 C1 131.1(3)
C7 C3 C6 121.8(3)
C7 C3 N9 116.8(3)
C6 C3 N9 121.3(3)
C8 C4 C6 121.5(3)
C8 C4 N5 117.4(3)
C6 C4 N5 121.2(3)
O12 N5 O5 123.4(3)
O12 N5 C4 117.5(3)
O5 N5 C4 119.0(3)
C3 C6 C4 117.6(3)
C3 C6 N11 122.5(3)
C4 C6 N11 119.9(3)
C3 C7 C1 118.9(3)
C4 C8 C1 119.3(3)
O1 N9 O2 124.5(3)
O1 N9 C3 117.9(3)
O2 N9 C3 117.6(3)
N3 C10 N2 107.9(3)
O4 N11 O3 126.1(3)
O4 N11 C6 116.7(3)
O3 N11 C6 117.1(3)
N4 N1 N3 106.3(3)
C10 N3 N1 110.0(3)
N1 N4 N2 108.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C8 1.383(4)
C1 C7 1.390(4)
C1 N2 1.415(4)
N2 C10 1.343(4)
N2 N4 1.356(4)
C3 C7 1.377(5)
C3 C6 1.387(5)
C3 N9 1.480(4)
C4 C8 1.369(5)
C4 C6 1.406(5)
C4 N5 1.462(4)
N5 O12 1.196(4)
N5 O5 1.210(5)
C6 N11 1.467(4)
N9 O1 1.204(4)
N9 O2 1.209(5)
C10 N3 1.264(4)
N11 O4 1.202(4)
N11 O3 1.216(4)
N1 N4 1.298(5)
N1 N3 1.380(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339702
