Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.
Navasardyan, Mger A.; Bezzubov, Stanislav I.; Kuz'mina, Lyudmila G.; Prikhodchenko, Petr V.; Churakov, Andrei V.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1793–1796; doi:10.1107/S2056989017015328

data_2311501
_publ_section_title
;
 Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen
 peroxide 4.75-solvate.
;
_journal_coeditor_code           PK2607
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1793
_journal_page_last               1796
_journal_paper_doi               10.1107/S2056989017015328
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C24 H16 N6, 4.75H2 O2'
_chemical_formula_moiety         'C24 H16 N6, 4.75(H2 O2)'
_chemical_formula_sum            'C24 H25.5 N6 O9.5'
_chemical_formula_weight         550.00
_chemical_name_systematic
;
2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine
hydrogen peroxide 4.75-solvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.271(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.000(7)
_cell_length_b                   7.382(3)
_cell_length_c                   20.212(7)
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.081
_cell_measurement_theta_min      2.149
_cell_volume                     2584.3(17)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16397
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.357
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXTL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                3870
_reflns_number_total             4563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2607sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2584.3(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H25.50 N6 O9.50'
_cod_database_code               2311501