#------------------------------------------------------------------------------ #$Date: 2020-04-04 12:34:08 +0300 (Sat, 04 Apr 2020) $ #$Revision: 250127 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557736 loop_ _publ_author_name 'Kubiak, Ryszard' 'Janczak, Jan' _publ_section_title ; A New Crystalline (alpha) Form of 1,4-Dicyanobenzene ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 1164 _journal_page_last 1167 _journal_paper_doi 10.3891/acta.chem.scand.50-1164 _journal_volume 50 _journal_year 1996 _chemical_formula_sum 'C8 H4 N2' _chemical_formula_weight 128.13 _chemical_name_common ; alpha form of 1,4-Dicyanobenzene ; _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90. _cell_angle_beta 97.21(3) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 3.868(1) _cell_length_b 7.080(2) _cell_length_c 12.127(3) _cell_volume 329.48(15) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.076 _exptl_crystal_density_diffrn 1.292 _exptl_crystal_F_000 132 _refine_ls_goodness_of_fit_ref 1.29 _refine_ls_number_parameters 54 _refine_ls_number_reflns 535 _refine_ls_R_factor_all 0.081 _refine_ls_R_factor_gt 0.050 _refine_ls_wR_factor_gt 0.061 _refine_ls_wR_factor_ref 0.072 _cod_data_source_file Acta-Chem-Scand-1996-50-1164.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557736 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N Uiso 0.4008(5) 0.0367(2) 0.1440(2) 1.000 0.0744(7) . . . . C1 C Uiso 0.2820(5) 0.1683(3) 0.1016(2) 1.000 0.0560(6) . . . . C2 C Uiso 0.1372(4) 0.3381(2) 0.04890(10) 1.000 0.0473(5) . . . . C3 C Uiso 0.1262(5) 0.3598(2) -0.0644(2) 1.000 0.0531(5) . . . . C4 C Uiso 0.0105(5) 0.4773(3) 0.1137(2) 1.000 0.0535(6) . . . . H3 H Uiso 0.218(5) 0.268(2) -0.1092(15) 1.000 0.057(5) . . . . H4 H Uiso 0.016(6) 0.455(3) 0.1922(17) 1.000 0.079(6) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 178.7(2) . . . yes C1 C2 C3 119.79(15) . . . no C1 C2 C4 119.11(16) . . . no C3 C2 C4 121.10(15) . . . no C2 C3 C4 119.31(18) . . 3_565 no C2 C4 C3 119.6(2) . . 3_565 no C2 C3 H3 122.0(11) . . . no C4 C3 H3 118.6(11) 3_565 . . no C2 C4 H4 118.6(13) . . . no C3 C4 H4 121.8(13) 3_565 . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.133(3) . . yes C1 C2 1.441(3) . . no C2 C3 1.378(3) . . no C2 C4 1.388(3) . . no C3 C4 1.374(3) . 3_565 no C3 H3 0.945(17) . . no C4 H4 0.96(2) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 -179.62(18) . . . 3_565 no C4 C2 C3 C4 0.5(3) . . . 3_565 no C1 C2 C4 C3 179.62(18) . . . 3_565 no C3 C2 C4 C3 -0.5(3) . . . 3_565 no C2 C3 C4 C2 -0.4(3) . . 3_565 3_565 no