Crystal structure of poly[μ2-diaqua-(μ2-2-amino-4,5-dicyano-κ2 N:N′-imidazol-1-ide)sodium(I)], C5H6N5O2Na
Mei, Xue; Jianlong, Wang; Sheng, Yan; Kaixin, Yang; Pengxiang, Gao; Jiale, Duan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 943–944; doi:10.1515/ncrs-2020-0113

data_8105338
_publ_section_title
;
 Crystal structure of poly[\m2-diaqua-(\m2-2-amino-4,5-dicyano-\k2
 N:N&#x2032;-imidazol-1-ide)sodium(I)], C5H6N5O2Na
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.1192P)^2^+0.6795P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0113_suppl.cif
_cod_data_source_block           2201910091_0m
_cod_database_code               8105338