#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:17:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063484.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_7063484
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_sum            'C2 H6 N6 O6'
_chemical_formula_weight         210.13
_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   difmap
_audit_creation_method           SHELXL-2017/1
_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                   10.3881(3)
_cell_length_b                   15.7906(4)
_cell_length_c                   5.06030(10)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.7280
_cell_measurement_theta_min      5.6060
_cell_volume                     830.06(4)
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3644
_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         74.423
_diffrn_reflns_theta_min         5.603
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47578
_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            white
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       bulk-like
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.086(8)
_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   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         883
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0526
_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)+(0.1056P)²+0.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                809
_reflns_number_total             883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03134b2.cif
_cod_data_source_block           dnmt
_cod_depositor_comments
'Adding full bibliography for 7063480--7063485.cif.'
_cod_database_code               7063484
_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_min   0.527
_shelx_estimated_absorpt_t_max   0.591
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 0.38597(17) 0.250000 -0.0852(4) 0.0406(5) Uani 1 2 d S T P . .
C2 C 0.47258(18) 0.250000 0.1337(4) 0.0450(6) Uani 1 2 d S T P . .
N1 N 0.33574(11) 0.31665(8) -0.2113(3) 0.0455(4) Uani 1 1 d . . . . .
HN1 H 0.343(2) 0.3775(16) -0.179(4) 0.068 Uiso 1 1 d . U . . .
N2 N 0.25674(12) 0.29009(8) -0.4054(2) 0.0533(5) Uani 1 1 d . . . . .
N3 N 0.51515(13) 0.32690(8) 0.2405(3) 0.0512(5) Uani 1 1 d . . . . .
O1 O 0.47859(13) 0.39227(7) 0.1270(3) 0.0688(5) Uani 1 1 d . . . . .
O2 O 0.58433(14) 0.33026(9) 0.4352(3) 0.0740(5) Uani 1 1 d . . . . .
OW1 O 0.18448(13) 0.51306(7) 0.2658(2) 0.0642(5) Uani 1 1 d D . . . .
HW1 H 0.1142(17) 0.4799(15) 0.256(3) 0.096 Uiso 0.6667 1 d D U P . .
HW2 H 0.215(3) 0.4907(7) 0.417(3) 0.096 Uiso 0.6667 1 d D U P . .
HW3 H 0.2026(4) 0.505(2) 0.0939(12) 0.096 Uiso 0.6667 1 d D 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 N1 103.87(17) 7_565 . ?
N1 C1 C2 128.06(8) 7_565 . ?
N1 C1 C2 128.06(8) . . ?
N3 C2 N3 120.20(18) 7_565 . ?
N3 C2 C1 119.90(9) 7_565 . ?
N3 C2 C1 119.90(9) . . ?
C1 N1 N2 109.91(12) . . ?
C1 N1 HN1 131.7(13) . . ?
N2 N1 HN1 118.3(13) . . ?
N2 N2 N1 108.15(8) 7_565 . ?
O2 N3 O1 121.18(13) . . ?
O2 N3 C2 122.34(14) . . ?
O1 N3 C2 116.48(14) . . ?
HW1 OW1 HW2 96.0(11) . . ?
HW1 OW1 HW3 91.7(19) . . ?
HW2 OW1 HW3 134(3) . . ?
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 N1 1.3367(18) 7_565 ?
C1 N1 1.3368(18) . ?
C1 C2 1.427(3) . ?
C2 N3 1.4007(16) 7_565 ?
C2 N3 1.4007(16) . ?
N1 N2 1.3469(17) . ?
N1 HN1 0.98(2) . ?
N2 N2 1.266(3) 7_565 ?
N3 O2 1.2207(18) . ?
N3 O1 1.2410(17) . ?
OW1 HW1 0.9000(11) . ?
OW1 HW2 0.9000(11) . ?
OW1 HW3 0.8998(10) . ?
