Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts
Semenov, Nikolay A.; Radiush, Ekaterina A.; Chulanova, Elena A.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kadilenko, Evgeny M.; Bagryanskaya, Irina Yu.; Irtegova, Irina G.; Bogomyakov, Artem S.; Shundrin, Leonid A.; Gritsan, Nina P.; Zibarev, Andrey V.; New Journal of Chemistry 43 (2019) 16331–; doi:10.1039/C9NJ04069B

data_7058822
_publ_section_title
;
 Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and
 structural and magnetic characterization of its alkali-metal salts
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16331
_journal_paper_doi               10.1039/C9NJ04069B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C6 N6 Se'
_chemical_formula_sum            'C6 N6 Se'
_chemical_formula_weight         235.07
_chemical_name_systematic
;
 5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-21
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2019-05-22 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.847(5)
_cell_length_b                   10.756(3)
_cell_length_c                   7.0728(18)
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.20
_cell_volume                     1433.8(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8956
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.161
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.188
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1062
_reflns_number_total             1314
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9nj04069b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058822--7058825.cif.'
_cod_database_code               7058822
_shelx_res_checksum              87251