Crystal structure of 3,3′-di(furan-2-yl)-5,5′-bi-1,2,4-triazine
Karczmarzyk, Zbigniew; Branowska, Danuta; Wysocki, Waldemar; Bancerz, Ilona; Urbańczyk-Lipkowska, Zofia; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 11–12; doi:10.1515/ncrs-2016-0103

data_8106414
_publ_section_title
;
 Crystal structure of
 3,3&#x2032;-di(furan-2-yl)-5,5&#x2032;-bi-1,2,4-triazine
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               12
_journal_paper_doi               10.1515/ncrs-2016-0103
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C14 H8 N6 O2'
_chemical_formula_sum            'C14 H8 N6 O2'
_chemical_formula_weight         292.26
_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     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2129(18)
_cell_length_b                   5.0321(10)
_cell_length_c                   13.760(3)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      62.93
_cell_measurement_theta_min      4.87
_cell_volume                     628.2(2)
_computing_cell_refinement       'Bruker SAINT [6]'
_computing_data_collection       'Bruker APEX2 [6]'
_computing_data_reduction        'Bruker SAINT [6]'
_computing_molecular_graphics    'ORTEP3 for Windows [8]'
_computing_publication_material  'SHELXL-2014/7 and WINGX [8]'
_computing_structure_refinement  'SHELXL-2014/7 [7]'
_computing_structure_solution    'SHELXS-2013 [7]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7875
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.449
_diffrn_reflns_theta_max         65.449
_diffrn_reflns_theta_min         4.874
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [6]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0123(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0638P)^2^+0.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                911
_reflns_number_total             1064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2016-0103_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106414