2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities
Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024002809

data_2023079
_publ_section_title
;
 2-Cyano-2-isonitrosoacetamide--3,4-dimethylpyrazole (1/1): a co-crystal
 of two molecules with agrochemical activities
;
_journal_coeditor_code           HB8093
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024002809
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C3 H3 N3 O2, C5 H8 N2'
_chemical_formula_moiety         'C3 H3 N3 O2, C5 H8 N2'
_chemical_formula_sum            'C8 H11 N5 O2'
_chemical_formula_weight         209.22
_chemical_name_common
;
2-Cyano-2-isonitrosoacetamide--3,4-dimethylpyrazole (1/1)
;
_chemical_name_systematic
;
2-Cyano-2-isonitrosoacetamide--3,4-dimethylpyrazole (1/1)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 91.679(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7082(8)
_cell_length_b                   7.0270(6)
_cell_length_c                   13.8820(10)
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      70.625
_cell_measurement_theta_min      4.130
_cell_volume                     1044.12(14)
_computing_cell_refinement
;
X-Area 1.76 (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-Area 1.76 (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-Area 1.76 (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
DIAMOND 3.0 (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX 1.70.01 (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5398
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.625
_diffrn_reflns_theta_min         4.130
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Stoe <i>LANA</i>; Koziskova <i>et al.</i>,  2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1392
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023079
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              46068
_shelx_res_checksum              47399