#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:17:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063483.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_7063483
loop_
_publ_author_name
'Guo, Jinkun'
'Huang, Shiliang'
'Wei, Liyuan'
'Lang, Qing'
'Hao, Wenjia'
'Xu, Yuangang'
'Liu, Yu'
'Lu, Ming'
_publ_section_title
;
 Dinitromethyltetrazole (DNMT)-based energetic coordination polymers
 (ECPs) as lead-free primary explosives and laser initiators
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18014
_journal_page_last               18021
_journal_paper_doi               10.1039/D4NJ03134B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C2 H5 N5 O4'
_chemical_formula_sum            'C2 H5 N5 O4'
_chemical_formula_weight         163.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2901(2)
_cell_length_b                   7.7000(2)
_cell_length_c                   12.2839(2)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.3370
_cell_measurement_theta_min      6.7720
_cell_volume                     594.96(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2016/5 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_min         6.786
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       needld-like
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         652
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0727P)²+0.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                603
_reflns_number_total             652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03134b2.cif
_cod_data_source_block           hfox7
_cod_depositor_comments
'Adding full bibliography for 7063480--7063485.cif.'
_cod_database_code               7063483
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.751
_olex2_refinement_description
;
1. Restrained distances
 H1-N2
 0.9 with sigma of 0.001
 H1-O1_$1
 2.541 with sigma of 0.001
 H1-O2_$1
 2.345 with sigma of 0.001
2.a X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_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
C1 C 0.1884(3) 0.250000 0.48146(16) 0.0292(5) Uani 1 2 d S T P . .
C2 C 0.3613(3) 0.250000 0.39999(16) 0.0280(5) Uani 1 2 d S T P . .
N1 N 0.2427(3) 0.250000 0.58301(14) 0.0324(5) Uani 1 2 d S T P . .
N2 N 0.0860(3) 0.250000 0.66454(14) 0.0428(6) Uani 1 2 d DS T P . .
H1 H 0.0769(18) 0.1660(11) 0.7157(5) 0.051 Uiso 1 1 d D U . . .
N3 N -0.0097(4) 0.250000 0.45061(18) 0.0682(10) Uani 1 2 d S T P . .
H3A H -0.109514 0.250000 0.498434 0.082 Uiso 1 2 calc R U P . .
H3B H -0.040602 0.250000 0.382421 0.082 Uiso 1 2 calc R U P . .
N4 N 0.4362(2) 0.40738(15) 0.36382(10) 0.0312(4) Uani 1 1 d . . . . .
O1 O 0.35190(19) 0.53986(14) 0.40347(9) 0.0398(4) Uani 1 1 d . . . . .
O2 O 0.5796(2) 0.41984(18) 0.29489(11) 0.0521(5) Uani 1 1 d . . . . .
HN1 H 0.387(7) 0.250000 0.596(3) 0.063 Uiso 1 2 d S U P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 117.30(19) . . ?
N1 C1 N3 122.2(2) . . ?
N3 C1 C2 120.47(19) . . ?
N4 C2 C1 118.12(9) 7_565 . ?
N4 C2 C1 118.12(9) . . ?
N4 C2 N4 123.75(17) 7_565 . ?
C1 N1 N2 120.16(19) . . ?
C1 N1 HN1 115(2) . . ?
N2 N1 HN1 125(2) . . ?
N1 N2 H1 122.7(10) . . ?
N1 N2 H1 122.7(10) . 7_565 ?
H1 N2 H1 91.5(15) . 7_565 ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O1 N4 C2 116.66(13) . . ?
O2 N4 C2 122.56(13) . . ?
O2 N4 O1 120.78(12) . . ?
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
C1 C2 1.478(3) . ?
C1 N1 1.293(3) . ?
C1 N3 1.302(3) . ?
C2 N4 1.3741(15) . ?
C2 N4 1.3741(15) 7_565 ?
N1 N2 1.405(2) . ?
N1 HN1 0.92(4) . ?
N2 H1 0.9034(10) . ?
N2 H1 0.9034(10) 7_565 ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 O1 1.2486(17) . ?
N4 O2 1.2407(17) . ?
