#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:00:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236400.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_7236400
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 N9 O4'
_chemical_formula_weight         277.18
_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
_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                 117.363(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9435(18)
_cell_length_b                   6.9570(6)
_cell_length_c                   12.8193(11)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      3.36
_cell_volume                     1104.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28338
_diffrn_reflns_theta_full        29.73
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+0.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                2556
_reflns_number_total             3088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta10621h2.cif
_cod_data_source_block           azidebala
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236400
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
C4 C 0.16180(14) -0.0003(3) 0.12716(15) 0.0425(4) Uani 1 1 d .
H4 H 0.0951 -0.0332 0.1219 0.051 Uiso 1 1 calc R
N6 N 0.16781(13) 0.2844(2) 0.23991(14) 0.0450(4) Uani 1 1 d .
C5 C 0.21317(14) 0.1661(3) 0.18344(15) 0.0411(4) Uani 1 1 d .
C2 C 0.30968(15) -0.0707(3) 0.08071(16) 0.0466(4) Uani 1 1 d .
C3 C 0.21082(16) -0.1179(3) 0.07860(15) 0.0433(4) Uani 1 1 d .
C1 C 0.35434(15) 0.1037(3) 0.13591(19) 0.0501(5) Uani 1 1 d .
N2 N 0.15192(17) -0.2937(3) 0.02218(15) 0.0543(5) Uani 1 1 d .
C6 C 0.31054(15) 0.2207(3) 0.18803(19) 0.0488(5) Uani 1 1 d .
H6 H 0.3449 0.3336 0.2254 0.059 Uiso 1 1 calc R
O3 O 0.05451(16) -0.2924(3) -0.01655(18) 0.0750(5) Uani 1 1 d .
N3 N 0.37346(17) -0.1635(4) 0.0385(2) 0.0700(6) Uani 1 1 d .
N10 N 0.18717(17) 0.4750(3) 0.25310(18) 0.0615(5) Uani 1 1 d .
O4 O 0.20466(19) -0.4321(2) 0.01949(19) 0.0788(6) Uani 1 1 d .
N8 N 0.08126(17) 0.3973(3) 0.32872(19) 0.0654(6) Uani 1 1 d .
N4 N 0.33844(17) -0.2859(3) -0.03846(18) 0.0639(5) Uani 1 1 d .
N9 N 0.13513(18) 0.5390(3) 0.3068(2) 0.0676(6) Uani 1 1 d .
C8 C 0.10332(19) 0.2410(4) 0.2880(2) 0.0590(5) Uani 1 1 d .
H8 H 0.0782 0.1186 0.2917 0.071 Uiso 1 1 calc R
N1 N 0.45444(18) 0.1691(4) 0.1344(3) 0.0758(7) Uani 1 1 d .
O2 O 0.4429(3) 0.2690(7) 0.0529(5) 0.194(2) Uani 1 1 d .
O1 O 0.53822(17) 0.1193(5) 0.2104(3) 0.1193(10) Uani 1 1 d .
N5 N 0.3223(3) -0.3926(5) -0.1093(3) 0.0968(9) 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 0.0033 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
C5 C4 C3 119.12(17)
C8 N6 N10 107.62(17)
C8 N6 C5 130.86(18)
N10 N6 C5 121.52(16)
C4 C5 C6 121.09(17)
C4 C5 N6 120.46(16)
C6 C5 N6 118.44(17)
N3 C2 C1 112.51(19)
N3 C2 C3 132.8(2)
C1 C2 C3 114.65(17)
C4 C3 C2 122.44(17)
C4 C3 N2 115.76(17)
C2 C3 N2 121.78(17)
C6 C1 C2 124.81(19)
C6 C1 N1 117.5(2)
C2 C1 N1 117.68(18)
O3 N2 O4 124.7(2)
O3 N2 C3 117.64(18)
O4 N2 C3 117.6(2)
C1 C6 C5 117.81(19)
N4 N3 C2 123.1(2)
N9 N10 N6 106.13(18)
C8 N8 N9 105.69(19)
N5 N4 N3 168.3(3)
N10 N9 N8 111.36(19)
N8 C8 N6 109.2(2)
O1 N1 O2 125.0(3)
O1 N1 C1 118.8(3)
O2 N1 C1 116.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C4 C5 1.378(3)
C4 C3 1.384(3)
N6 C8 1.337(3)
N6 N10 1.348(3)
N6 C5 1.422(2)
C5 C6 1.385(3)
C2 N3 1.394(3)
C2 C1 1.398(3)
C2 C3 1.405(3)
C3 N2 1.465(3)
C1 C6 1.363(3)
C1 N1 1.477(3)
N2 O3 1.213(3)
N2 O4 1.222(3)
N3 N4 1.222(3)
N10 N9 1.288(3)
N8 C8 1.303(3)
N8 N9 1.345(3)
N4 N5 1.113(3)
N1 O1 1.178(4)
N1 O2 1.203(4)
