[1-(Pyrazin-2-yl)ethylidene]hydrazine: a new multitopic ligand for the design of hybrid molecular frameworks
Kassim, Muhammad Arif; Yassin, Ubaidullah H. M.; Tan, Ai Ling; Usman, Anwar; Hamid, Malai Haniti S. A.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618003273

data_2021049
_publ_section_title
;
 [1-(Pyrazin-2-yl)ethylidene]hydrazine: a new multitopic ligand for the
 design of hybrid molecular frameworks
;
_journal_coeditor_code           YO3048
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618003273
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H8 N4'
_chemical_formula_moiety         'C6 H8 N4'
_chemical_formula_sum            'C6 H8 N4'
_chemical_formula_weight         136.16
_chemical_name_systematic
;
[1-(Pyrazin-2-yl)ethylidene]hydrazine
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.0110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9312(2)
_cell_length_b                   14.6542(5)
_cell_length_c                   7.1239(3)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.25
_cell_measurement_theta_min      6.80
_cell_volume                     660.97(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
SAINT (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4097
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.011
_diffrn_reflns_theta_min         6.039
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.200
_refine_ls_extinction_coef       0.054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0533P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1214
_reflns_number_total             1229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3048sup1.cif
_cod_data_source_block           I
_cod_database_code               2021049
_cod_database_fobs_code          2021049
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              81461
_shelx_res_checksum              42230