Crystal structure of 2,5-bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate
Schmitt, Laurette; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) o893–o894; doi:10.1107/S1600536814009544

data_2239874
_publ_section_title
;
 Crystal structure of 2,5-bis(4-methylpyridin-2-yl)pyrazine chloroform
 disolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o893
_journal_page_last               o894
_journal_paper_doi               10.1107/S1600536814009544
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H14 N4, 2C H Cl3'
_chemical_formula_moiety         'C16 H14 N4, 2(C H Cl3)'
_chemical_formula_sum            'C18 H16 Cl6 N4'
_chemical_formula_weight         501.05
_chemical_name_systematic
;
2,5-Bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.885(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4498(17)
_cell_length_b                   6.0691(4)
_cell_length_c                   21.605(3)
_cell_measurement_reflns_used    12496
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      1.50
_cell_volume                     2152.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9566
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.157
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>MULscanABS</i> in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.298
_refine_ls_extinction_coef       0.0064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1676
_reflns_number_total             1902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm0002sup1.cf
_cod_data_source_block           I
_cod_database_code               2239874
_cod_database_fobs_code          2239874
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.835
_shelx_hkl_checksum              53374
_shelx_res_checksum              94477
_shelxl_version_number           2.013