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#$Date: 2022-06-03 11:47:02 +0300 (Fri, 03 Jun 2022) $
#$Revision: 275769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105338.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_8105338
loop_
_publ_author_name
'Mei, Xue'
'Jianlong, Wang'
'Sheng, Yan'
'Kaixin, Yang'
'Pengxiang, Gao'
'Jiale, Duan'
_publ_section_title
;
 Crystal structure of poly[μ2-diaqua-(μ2-2-amino-4,5-dicyano-κ2
 N:N′-imidazol-1-ide)sodium(I)], C5H6N5O2Na
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              943
_journal_page_last               944
_journal_paper_doi               10.1515/ncrs-2020-0113
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C10 H12 Cl0 N10 Na2 O4'
_chemical_formula_weight         382.28
_chemical_name_systematic
;       
2-amino-4,5-dicyanoimidazole sodium (I)
;
_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   difmap
_cell_angle_alpha                103.303(7)
_cell_angle_beta                 103.719(6)
_cell_angle_gamma                103.634(6)
_cell_formula_units_Z            1
_cell_length_a                   7.0140(10)
_cell_length_b                   7.4328(13)
_cell_length_c                   8.9483(16)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.46
_cell_volume                     419.73(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5029
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0622
_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)+(0.1192P)²+0.6795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1565
_reflns_number_total             1909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0113_suppl.cif
_cod_data_source_block           2201910091_0m
_cod_database_code               8105338
_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.
;
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 0.07801(15) 0.28107(15) 0.04930(12) 0.0264(3) Uani 1 1 d . . . . .
O1 O -0.2281(3) 0.0081(3) -0.0042(2) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.0416(3) 0.4298(3) -0.1643(2) 0.0303(5) Uani 1 1 d . . . . .
N1 N 0.7994(3) 1.1747(3) 0.5303(2) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.5901(3) 1.0520(3) 0.2691(2) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.8449(4) 0.7871(3) 0.6842(3) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.7273(4) 1.3952(3) 0.3837(3) 0.0300(5) Uani 1 1 d . . . . .
N5 N 0.4167(4) 0.5437(3) 0.1687(3) 0.0311(5) Uani 1 1 d . . . . .
C1 C 0.7394(4) 0.9765(3) 0.4878(3) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.7049(4) 1.2094(3) 0.3954(3) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.6112(4) 0.9004(3) 0.3293(3) 0.0200(5) Uani 1 1 d . . . . .
C4 C 0.7994(4) 0.8734(3) 0.5969(3) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.5042(4) 0.7040(4) 0.2393(3) 0.0232(5) Uani 1 1 d . . . . .
H1A H -0.343(5) -0.017(5) -0.086(4) 0.034(8) Uiso 1 1 d . . . . .
H1B H -0.272(6) 0.019(5) 0.065(5) 0.046(11) Uiso 1 1 d . . . . .
H2A H 0.139(9) 0.488(8) -0.177(7) 0.10(2) Uiso 1 1 d . . . . .
H2B H -0.051(6) 0.344(6) -0.256(5) 0.048(10) Uiso 1 1 d . . . . .
H4A H 0.792(6) 1.491(5) 0.471(5) 0.043(10) Uiso 1 1 d . . . . .
H4B H 0.609(5) 1.407(5) 0.323(4) 0.034(8) Uiso 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Na1 O1 111.05(8) . .
O2 Na1 N5 82.98(8) . .
O1 Na1 N5 165.89(8) . .
O2 Na1 N3 165.63(9) . 2_666
O1 Na1 N3 80.04(8) . 2_666
N5 Na1 N3 85.87(8) . 2_666
O2 Na1 O2 77.56(8) . 2_565
O1 Na1 O2 101.18(8) . 2_565
N5 Na1 O2 79.91(8) . 2_565
N3 Na1 O2 91.60(7) 2_666 2_565
O2 Na1 O1 115.18(8) . 2
O1 Na1 O1 79.12(7) . 2
N5 Na1 O1 96.51(8) . 2
N3 Na1 O1 75.05(7) 2_666 2
O2 Na1 O1 166.44(7) 2_565 2
O2 Na1 Na1 40.28(5) . 2_565
O1 Na1 Na1 110.56(6) . 2_565
N5 Na1 Na1 78.95(6) . 2_565
N3 Na1 Na1 128.27(7) 2_666 2_565
O2 Na1 Na1 37.29(5) 2_565 2_565
O1 Na1 Na1 155.16(6) 2 2_565
O2 Na1 Na1 120.66(7) . 2
O1 Na1 Na1 41.04(5) . 2
N5 Na1 Na1 133.24(7) . 2
N3 Na1 Na1 73.67(6) 2_666 2
O2 Na1 Na1 140.51(7) 2_565 2
O1 Na1 Na1 38.09(5) 2 2
Na1 Na1 Na1 145.82(6) 2_565 2
Na1 O1 Na1 100.88(7) . 2
Na1 O1 H1A 122(2) . .
Na1 O1 H1A 110(2) 2 .
Na1 O1 H1B 112(3) . .
Na1 O1 H1B 114(3) 2 .
H1A O1 H1B 100(3) . .
Na1 O2 Na1 102.44(7) . 2_565
Na1 O2 H2A 119(4) . .
Na1 O2 H2A 98(5) 2_565 .
Na1 O2 H2B 110(2) . .
Na1 O2 H2B 113(2) 2_565 .
H2A O2 H2B 113(5) . .
C2 N1 C1 103.0(2) . .
C2 N2 C3 102.80(19) . .
C4 N3 Na1 155.7(2) . 2_666
C2 N4 H4A 118(2) . .
C2 N4 H4B 113(2) . .
H4A N4 H4B 114(3) . .
C5 N5 Na1 147.5(2) . .
N1 C1 C3 109.4(2) . .
N1 C1 C4 122.8(2) . .
C3 C1 C4 127.8(2) . .
N1 C2 N2 116.1(2) . .
N1 C2 N4 122.6(2) . .
N2 C2 N4 121.2(2) . .
N2 C3 C1 108.7(2) . .
N2 C3 C5 122.5(2) . .
C1 C3 C5 128.7(2) . .
N3 C4 C1 178.8(3) . .
N5 C5 C3 178.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O2 2.412(2) .
Na1 O1 2.443(2) .
Na1 N5 2.499(3) .
Na1 N3 2.512(2) 2_666
Na1 O2 2.573(2) 2_565
Na1 O1 2.600(2) 2
Na1 Na1 3.887(2) 2_565
Na1 Na1 3.889(2) 2
O1 H1A 0.90(4) .
O1 H1B 0.75(4) .
O2 H2A 0.77(6) .
O2 H2B 0.90(4) .
N1 C2 1.344(3) .
N1 C1 1.366(3) .
N2 C2 1.345(3) .
N2 C3 1.379(3) .
N3 C4 1.154(3) .
N4 C2 1.384(3) .
N4 H4A 0.86(4) .
N4 H4B 0.92(4) .
N5 C5 1.149(3) .
C1 C3 1.388(3) .
C1 C4 1.421(3) .
C3 C5 1.414(3) .
