#------------------------------------------------------------------------------
#$Date: 2020-07-23 04:32:35 +0300 (Thu, 23 Jul 2020) $
#$Revision: 254491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240922.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_7240922
loop_
_publ_author_name
'Chen, Xiang'
'Guo, Zhaoqi'
'Zhang, Cong'
'Gao, Rong'
'Zhang, Jianguo'
'Ma, Haixia'
_publ_section_title
;
 Constructing 3D layered energetic metal-organic framework with strong
 stacking interactions of hydrogen-bridged rings: the way to insensitive
 high energy complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00643B
_journal_year                    2020
_chemical_formula_moiety         'C2 H4 N6 Na O3'
_chemical_formula_sum            'C2 H4 N6 Na O3'
_chemical_formula_weight         183.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.150(9)
_cell_angle_beta                 90.023(10)
_cell_angle_gamma                98.389(8)
_cell_formula_units_Z            2
_cell_length_a                   3.752(2)
_cell_length_b                   7.270(4)
_cell_length_c                   12.060(7)
_cell_measurement_reflns_used    515
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.567
_cell_measurement_theta_min      3.521
_cell_volume                     312.3(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1732
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_min         1.760
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0911 before and 0.0352 after correction. The Ratio of minimum to maximum transmission is 0.7364. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dull red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0517
_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)+(0.0514P)²+0.1850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                946
_reflns_number_total             1294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00643b2.cif
_cod_data_source_block           emof2
_cod_database_code               7240922
_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_max   0.970
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1B = O1-H1A
 0.86 with sigma of 0.02
 H1B-H1A
 1.39 with sigma of 0.04
3.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, -y, -z'
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
Na1 Na 0.6905(3) 0.75407(17) 0.65183(12) 0.0410(4) Uani 1 1 d . . . . .
N1 N 1.1705(6) 0.4118(3) 0.6706(2) 0.0282(6) Uani 1 1 d . . . . .
N2 N 1.0456(7) 0.2506(3) 0.6966(2) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.7873(7) 0.4191(3) 0.8705(2) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.678915 0.415689 0.932885 0.043 Uiso 1 1 calc R . . . .
H3B H 0.843721 0.527479 0.854460 0.043 Uiso 1 1 calc R . . . .
N4 N 0.7961(6) 0.0814(3) 0.8134(2) 0.0270(6) Uani 1 1 d . . . . .
N5 N 0.6293(7) -0.1374(3) 0.9147(2) 0.0298(6) Uani 1 1 d . . . . .
N6 N 0.4874(7) -0.1847(3) 1.0051(2) 0.0313(6) Uani 1 1 d . . . . .
O1 O 0.2469(6) 0.8911(3) 0.58043(19) 0.0369(6) Uani 1 1 d D . . . .
H1A H 0.221(10) 1.010(3) 0.613(3) 0.044 Uiso 1 1 d DR . . . .
H1B H 0.237(10) 0.869(5) 0.5090(15) 0.044 Uiso 1 1 d DR . . . .
O2 O 1.1161(6) 0.5801(3) 0.72569(19) 0.0375(6) Uani 1 1 d . . . . .
O3 O 1.3634(6) 0.3945(3) 0.58435(19) 0.0417(6) Uani 1 1 d . . . . .
C1 C 0.8674(7) 0.2574(4) 0.7992(2) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.6421(7) 0.0479(4) 0.9103(2) 0.0261(6) 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'
Na Na 0.0362 0.0249 '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
Na1 Na1 Na1 180.0 1_455 1_655 ?
N1 Na1 Na1 122.06(6) 1_455 1_655 ?
N1 Na1 Na1 57.94(6) 1_455 1_455 ?
N4 Na1 Na1 88.94(6) 1_565 1_655 ?
N4 Na1 Na1 91.06(6) 1_565 1_455 ?
N4 Na1 N1 122.95(9) 1_565 1_455 ?
N4 Na1 O2 100.22(9) 1_565 1_455 ?
N4 Na1 O3 147.59(9) 1_565 1_455 ?
N4 Na1 O3 141.60(8) 1_565 2_766 ?
O1 Na1 Na1 142.69(6) 1_655 1_455 ?
O1 Na1 Na1 37.31(6) 1_655 1_655 ?
O1 Na1 Na1 140.71(7) . 1_655 ?
O1 Na1 Na1 39.29(7) . 1_455 ?
O1 Na1 N1 150.63(9) 1_655 1_455 ?
O1 Na1 N1 93.35(9) . 1_455 ?
O1 Na1 N4 83.07(9) 1_655 1_565 ?
O1 Na1 N4 84.47(9) . 1_565 ?
O1 Na1 O1 103.40(10) . 1_655 ?
O1 Na1 O2 175.22(8) 1_655 1_455 ?
O1 Na1 O2 81.38(9) 1_655 . ?
O1 Na1 O2 80.47(9) . 1_455 ?
O1 Na1 O2 174.37(10) . . ?
O1 Na1 O3 71.77(9) . 2_766 ?
O1 Na1 O3 127.41(9) 1_655 1_455 ?
O1 Na1 O3 74.04(8) 1_655 2_766 ?
O1 Na1 O3 96.74(10) . 1_455 ?
O2 Na1 Na1 135.86(6) . 1_455 ?
O2 Na1 Na1 44.14(6) . 1_655 ?
O2 Na1 Na1 41.25(6) 1_455 1_455 ?
O2 Na1 Na1 138.75(6) 1_455 1_655 ?
O2 Na1 N1 24.95(6) 1_455 1_455 ?
O2 Na1 N1 81.07(9) . 1_455 ?
O2 Na1 N4 99.17(9) . 1_565 ?
O2 Na1 O2 94.61(9) . 1_455 ?
O2 Na1 O3 104.88(8) 1_455 2_766 ?
O2 Na1 O3 48.69(7) 1_455 1_455 ?
O2 Na1 O3 107.17(9) . 2_766 ?
O2 Na1 O3 77.88(9) . 1_455 ?
O3 Na1 Na1 108.80(6) 1_455 1_655 ?
O3 Na1 Na1 89.09(6) 2_766 1_455 ?
O3 Na1 Na1 71.20(6) 1_455 1_455 ?
O3 Na1 Na1 90.91(5) 2_766 1_655 ?
O3 Na1 N1 88.95(8) 2_766 1_455 ?
O3 Na1 N1 24.75(7) 1_455 1_455 ?
O3 Na1 O3 67.11(8) 1_455 2_766 ?
N2 N1 Na1 159.41(18) . 1_655 ?
O2 N1 Na1 60.92(14) . 1_655 ?
O2 N1 N2 125.7(2) . . ?
O3 N1 Na1 60.98(15) . 1_655 ?
O3 N1 N2 116.3(2) . . ?
O3 N1 O2 118.1(2) . . ?
N1 N2 C1 120.4(2) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
C1 N4 Na1 126.83(19) . 1_545 ?
C1 N4 C2 122.5(2) . . ?
C2 N4 Na1 107.02(18) . 1_545 ?
N6 N5 C2 118.4(2) . . ?
N5 N6 C2 119.3(2) . 2_657 ?
Na1 O1 Na1 103.40(10) . 1_455 ?
Na1 O1 H1A 120(2) . . ?
Na1 O1 H1A 94(2) 1_455 . ?
Na1 O1 H1B 115(2) . . ?
Na1 O1 H1B 112(3) 1_455 . ?
H1A O1 H1B 110(3) . . ?
Na1 O2 Na1 94.61(9) . 1_655 ?
N1 O2 Na1 122.23(18) . . ?
N1 O2 Na1 94.13(17) . 1_655 ?
Na1 O3 Na1 112.89(8) 1_655 2_766 ?
N1 O3 Na1 94.28(17) . 1_655 ?
N1 O3 Na1 140.24(19) . 2_766 ?
N3 C1 N2 123.6(3) . . ?
N3 C1 N4 126.1(3) . . ?
N4 C1 N2 110.3(2) . . ?
N5 C2 N4 113.6(2) . . ?
N5 C2 N6 122.3(3) . 2_657 ?
N6 C2 N4 124.2(2) 2_657 . ?
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
Na1 Na1 3.752(2) 1_455 ?
Na1 Na1 3.752(2) 1_655 ?
Na1 N1 2.992(3) 1_455 ?
Na1 N4 2.601(3) 1_565 ?
Na1 O1 2.442(3) 1_655 ?
Na1 O1 2.338(3) . ?
Na1 O2 2.482(3) . ?
Na1 O2 2.621(3) 1_455 ?
Na1 O3 2.747(3) 2_766 ?
Na1 O3 2.623(3) 1_455 ?
N1 N2 1.317(3) . ?
N1 O2 1.265(3) . ?
N1 O3 1.256(3) . ?
N2 C1 1.398(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.324(4) . ?
N4 C1 1.327(4) . ?
N4 C2 1.370(4) . ?
N5 N6 1.321(3) . ?
N5 C2 1.357(4) . ?
N6 C2 1.357(4) 2_657 ?
O1 H1A 0.863(18) . ?
O1 H1B 0.831(18) . ?
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
N3 H3A N6 0.86 2.04 2.670(3) 129.4 2_657 yes
N3 H3B N5 0.86 2.59 3.261(4) 135.9 1_565 yes
N3 H3B O2 0.86 1.95 2.580(3) 128.7 . yes
O1 H1A N2 0.863(18) 1.97(2) 2.811(4) 166(3) 1_465 yes
O1 H1B N2 0.831(18) 2.56(2) 3.344(4) 158(3) 2_666 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
Na1 N1 N2 C1 94.9(5) 1_655 . . . ?
Na1 N1 O2 Na1 98.10(17) 1_655 . . . ?
Na1 N1 O3 Na1 -134.4(3) 1_655 . . 2_766 ?
Na1 N4 C1 N2 -28.3(3) 1_545 . . . ?
Na1 N4 C1 N3 152.1(2) 1_545 . . . ?
Na1 N4 C2 N5 27.4(3) 1_545 . . . ?
Na1 N4 C2 N6 -152.6(2) 1_545 . . 2_657 ?
N1 N2 C1 N3 5.6(4) . . . . ?
N1 N2 C1 N4 -173.9(2) . . . . ?
N2 N1 O2 Na1 156.8(2) . . . 1_655 ?
N2 N1 O2 Na1 -105.1(3) . . . . ?
N2 N1 O3 Na1 68.7(4) . . . 2_766 ?
N2 N1 O3 Na1 -156.9(2) . . . 1_655 ?
N6 N5 C2 N4 179.6(2) . . . . ?
N6 N5 C2 N6 -0.4(5) . . . 2_657 ?
O2 N1 N2 C1 -7.2(4) . . . . ?
O2 N1 O3 Na1 -112.2(3) . . . 2_766 ?
O2 N1 O3 Na1 22.2(3) . . . 1_655 ?
O3 N1 N2 C1 171.9(3) . . . . ?
O3 N1 O2 Na1 -22.2(3) . . . 1_655 ?
O3 N1 O2 Na1 75.9(3) . . . . ?
C1 N4 C2 N5 -172.8(2) . . . . ?
C1 N4 C2 N6 7.3(4) . . . 2_657 ?
C2 N4 C1 N2 176.0(2) . . . . ?
C2 N4 C1 N3 -3.5(4) . . . . ?
C2 N5 N6 C2 0.4(4) . . . 2_657 ?
