4-(1<i>H</i>-Indol-3-yl)-2,6-bis(pyrazin-2-yl)pyridine
Wang, Jianwei; Yuan, Caixia; IUCrData 3 (2018) x180492–; doi:10.1107/S2414314618004923

data_1549177
_publ_section_title
;
 4-(1<i>H</i>-Indol-3-yl)-2,6-bis(pyrazin-2-yl)pyridine
;
_journal_coeditor_code           HB4213
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180492
_journal_paper_doi               10.1107/S2414314618004923
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C21 H14 N6'
_chemical_formula_moiety         'C21 H14 N6'
_chemical_formula_sum            'C21 H14 N6'
_chemical_formula_weight         350.38
_chemical_name_systematic
;
4-(1<i>H</i>-Indol-3-yl)-2,6-bis(pyrazin-2-yl)pyridine
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5560(17)
_cell_length_b                   8.9820(18)
_cell_length_c                   22.130(4)
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.43
_cell_volume                     1683.0(6)
_computing_cell_refinement
;
HKL2000 (Minor <i>et al.</i>,  2000)
;
_computing_data_collection       mar555
_computing_data_reduction
;
HKL2000 (Minor <i>et al.</i>,  2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXL97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5341
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.448
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0852P)^2^+0.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2746
_reflns_number_total             2943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4213sup1.cif
_cod_data_source_block           I
_cod_database_code               1549177
_cod_database_fobs_code          1549177
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              6458
_shelx_res_checksum              10577