Crystal structure of 2,3-diphenyl-5,6-bis(4-methoxyphenyl)pyrazine, C30H24N2O2
Li, Dongmi; Lianglu, Juanzi; Peng, Yuanyuan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 317–319; doi:10.1515/ncrs-2018-0369

data_8105629
_publ_section_title
;
 Crystal structure of 2,3-diphenyl-5,6-bis(4-methoxyphenyl)pyrazine,
 C30H24N2O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              317
_journal_page_last               319
_journal_paper_doi               10.1515/ncrs-2018-0369
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C30 H24 N2 O2'
_chemical_formula_sum            'C30 H24 N2 O2'
_chemical_formula_weight         444.51
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 103.571(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4545(6)
_cell_length_b                   21.0333(10)
_cell_length_c                   10.0604(5)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    289.3(7)
_cell_measurement_theta_max      25.8080
_cell_measurement_theta_min      3.7780
_cell_volume                     2356.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -43.00  50.00   1.00    7.50    --  -15.84  77.00  30.00   93
  2  \w    -83.00   7.00   1.00    7.50    --  -15.84 -77.00 120.00   90
  3  \w    -69.00   2.00   1.00    7.50    --  -15.84 -38.00 120.00   71
  4  \w    -42.00   1.00   1.00    7.50    --  -15.84 -57.00 -90.00   43
  5  \w    -83.00  -9.00   1.00    7.50    --  -15.84 -77.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270955000
_diffrn_orient_matrix_UB_12      0.0294448000
_diffrn_orient_matrix_UB_13      -0.0097657000
_diffrn_orient_matrix_UB_21      -0.0552262000
_diffrn_orient_matrix_UB_22      0.0158200000
_diffrn_orient_matrix_UB_23      -0.0030215000
_diffrn_orient_matrix_UB_31      0.0164266000
_diffrn_orient_matrix_UB_32      0.0046443000
_diffrn_orient_matrix_UB_33      0.0717825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.235
_diffrn_reflns_theta_min         3.434
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0346P)^2^+1.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3798
_reflns_number_total             5674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0369_suppl.cif
_cod_data_source_block           l
_cod_database_code               8105629
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.980
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6(0.051) H7(0.055) H9(0.063) H10(0.053) H11A(0.101) H11B(0.101)
 H11C(0.101) H13(0.052) H14(0.056) H16(0.054) H17(0.047) H18A(0.117)
 H18B(0.117) H18C(0.117) H20(0.059) H21(0.067) H22(0.067) H23(0.066) H24(0.055)
 H26(0.072) H27(0.094) H28(0.097) H29(0.09) H30(0.071)
 Fixed X: H6(0.5796) H7(0.6231) H9(0.359) H10(0.3211) H11A(0.6793)
 H11B(0.5891) H11C(0.6032) H13(0.66) H14(0.866) H16(0.8582) H17(0.6527)
 H18A(1.0651) H18B(1.159) H18C(1.0515) H20(0.4332) H21(0.3601) H22(0.1802)
 H23(0.0748) H24(0.1444) H26(0.2033) H27(0.0234) H28(-0.1359) H29(-0.1152)
 H30(0.0639)
 Fixed Y: H6(0.5798) H7(0.6147) H9(0.7432) H10(0.7108) H11A(0.6877)
 H11B(0.6376) H11C(0.7039) H13(0.6781) H14(0.6725) H16(0.4959) H17(0.5016)
 H18A(0.6624) H18B(0.6106) H18C(0.6271) H20(0.5602) H21(0.5104) H22(0.4561)
 H23(0.4509) H24(0.5035) H26(0.6646) H27(0.712) H28(0.7146) H29(0.6756)
 H30(0.6304)
 Fixed Z: H6(0.7347) H7(0.9584) H9(0.8585) H10(0.6344) H11A(1.143)
 H11B(1.1765) H11C(1.2494) H13(0.5734) H14(0.6472) H16(0.4951) H17(0.4241)
 H18A(0.6512) H18B(0.7182) H18C(0.784) H20(0.0422) H21(-0.1645) H22(-0.204)
 H23(-0.0353) H24(0.1698) H26(0.0648) H27(-0.0457) H28(0.0572) H29(0.2743)
 H30(0.3878)
;