#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:07:28 +0200 (Tue 04 de Apr de 2023) $
#$Revision: 282312 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/64/7246431.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_7246431
loop_
_publ_author_name
'Zhou, Jianxin'
'Li, Xinyi'
'Hou, Tianyang'
'Xu, Ze'
'Wang, Pengcheng'
'Lu, Ming'
'Xu, Yuangang'
_publ_section_title
;
 Improving the stability of hydrazinium pentazolate through
 cocrystallization
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2027
_journal_page_last               2031
_journal_paper_doi               10.1039/D2CE01707E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C4 H4 N2 O2'
_chemical_formula_sum            'C4 H4 N2 O2'
_chemical_formula_weight         112.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7348(10)
_cell_length_b                   11.013(3)
_cell_length_c                   5.7044(14)
_cell_measurement_reflns_used    710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      5.49
_cell_volume                     233.14(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1148
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.718
_diffrn_reflns_theta_min         5.495
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             116
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0390
_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)+(0.0390P)²+0.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                424
_reflns_number_total             529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01707e2.cif
_cod_data_source_block           ZJX_wg1_a
_cod_depositor_comments
'Adding full bibliography for 7246430--7246431.cif.'
_cod_original_cell_volume        233.13(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246431
_shelx_shelxl_version_number     2018/3
_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   0.974
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_file
;
TITL ZJX_wg1_a.res in P2(1)/c
    ZJX_wg1_a.res
    created by SHELXL-2018/3 at 11:54:17 on 02-Aug-2022
CELL 0.71073 3.7348 11.0128 5.7044 90.000 96.470 90.000
ZERR 2.00 0.0010 0.0025 0.0014 0.000 0.010 0.000
LATT 1
SYMM -x, y+1/2, -z+1/2
SFAC C  H  N  O
UNIT 8  8  4  4
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN -2
HTAB C2 O1_$2
EQIV $2 x, -y+3/2, z-1/2
HTAB C1 O1_$1
EQIV $1 -x+2, -y+1, -z+2
CONF
size 0.20 0.18 0.05
TEMP 23.000
WGHT    0.039000    0.078500
FVAR       4.78666
O1    4    0.921464    0.636024    0.805923    11.00000    0.05923    0.04155 =
         0.04769   -0.00886   -0.01920   -0.00034
N1    3    0.715266    0.569929    0.657736    11.00000    0.03909    0.03416 =
         0.03267   -0.00349   -0.00444    0.00401
C1    1    0.638559    0.453405    0.709351    11.00000    0.04379    0.03623 =
         0.03153    0.00424   -0.00314    0.00512
AFIX  43
H1    2    0.732654    0.420355    0.853265    11.00000   -1.20000
AFIX   0
C2    1    0.574067    0.615634    0.446618    11.00000    0.04577    0.03277 =
         0.03744    0.00455   -0.00324    0.00281
AFIX  43
H2    2    0.623697    0.695481    0.408157    11.00000   -1.20000
AFIX   0
HKLF 4 1 1 0 0 0 1 0 0 0 1




REM  ZJX_wg1_a.res in P2(1)/c
REM wR2 = 0.101069, GooF = S = 1.04208, Restrained GooF = 1.04208 for all data
REM R1 = 0.038977 for 424 Fo > 4sig(Fo) and 0.052924 for all 529 data
REM 37 parameters refined using 0 restraints

END

WGHT      0.0352      0.0713

REM Highest difference peak  0.149,  deepest hole -0.166,  1-sigma level  0.034
Q1    1   0.3613  0.5934  0.4250  11.00000  0.05    0.15
Q2    1   0.5738  0.5730  0.3203  11.00000  0.05    0.14
;
_shelx_res_checksum              73439
loop_
_space_group_symop_operation_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_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
O1 O 0.9215(3) 0.63602(10) 0.8059(2) 0.0514(4) Uani 1 1 d . . . . .
N1 N 0.7153(3) 0.56993(11) 0.6577(2) 0.0360(4) Uani 1 1 d . . . . .
C1 C 0.6386(4) 0.45340(13) 0.7094(3) 0.0377(4) Uani 1 1 d . . . . .
H1 H 0.732654 0.420355 0.853265 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5741(4) 0.61563(14) 0.4466(3) 0.0393(4) Uani 1 1 d . . . . .
H2 H 0.623697 0.695481 0.408157 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0592(8) 0.0415(7) 0.0477(7) -0.0089(5) -0.0192(6) -0.0003(5)
N1 0.0391(7) 0.0342(6) 0.0327(6) -0.0035(5) -0.0044(5) 0.0040(5)
C1 0.0438(8) 0.0362(8) 0.0315(7) 0.0042(6) -0.0031(6) 0.0051(6)
C2 0.0458(9) 0.0328(7) 0.0374(8) 0.0046(6) -0.0032(6) 0.0028(6)
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
_geom_angle_publ_flag
O1 N1 C1 120.89(12) . . ?
O1 N1 C2 120.81(13) . . ?
C1 N1 C2 118.30(12) . . ?
N1 C1 C2 120.72(13) . 3_666 ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 3_666 . ?
N1 C2 C1 120.98(14) . 3_666 ?
N1 C2 H2 119.5 . . ?
C1 C2 H2 119.5 3_666 . ?
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
O1 N1 1.3003(15) . ?
N1 C1 1.3544(19) . ?
N1 C2 1.3560(18) . ?
C1 C2 1.357(2) 3_666 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.93 2.27 3.169(2) 161.6 4_575 yes
C1 H1 O1 0.93 2.30 3.2081(19) 167.0 3_767 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C1 C2 -179.40(13) . . . 3_666 ?
C2 N1 C1 C2 0.0(2) . . . 3_666 ?
O1 N1 C2 C1 179.40(13) . . . 3_666 ?
C1 N1 C2 C1 0.0(2) . . . 3_666 ?
