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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_biphenyl loop_ _publ_author_name 'Baudour, J.L.' 'Sanquer, M.' _publ_section_title ;Structural phase transitions in polyphenyls. VIII. The modulated structure of phase III of biphenyl (T=20K) from neutron diffraction data ; _journal_name_full 'Acta Cryst. B' _journal_volume 39 _journal_year 1983 _journal_page_first 75 _journal_page_last 84 _journal_paper_doi https://doi.org/10.1107/S0108768183002049 _cell_length_a 7.77(2) _cell_length_b 5.57(1) _cell_length_c 9.44(2) _cell_angle_alpha 90 _cell_angle_beta 93.7(2) _cell_angle_gamma 90 _cell_volume 407.7(15) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.256 _cell_measurement_temperature 20 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'P:P a:-1' _space_group_ssg_name Pa(0\b0)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2+x1,-x2,x3,-x4 _space_group_name_H-M_alt 'P 1 a 1' _chemical_formula_sum 'C12 H10' _chemical_formula_weight 154.2 _chemical_name_common Biphenyl _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 20 _diffrn_ambient_pressure ? _diffrn_radiation_type ? _diffrn_source 'neutron 1.26\%A' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details ; The phenyl rings were considered as rigid blocks. Phenyl rings are related by a centre of inversion at (0,-1/4,0). WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _atom_type_symbol C H loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type 'Rigid phenyl ring 1' Phenyl1 . 2 0 0.103134 -0.255728 0.222013 . . . C(1) C 2 1 0.0351 -0.2518 0.0756 0.012(1) Uiso . C(2) C 2 1 -0.0052 -0.0708 0.1704 0.016(1) Uiso . C(3) C 2 1 0.0602 -0.0746 0.3109 0.016(1) Uiso . C(4) C 2 1 0.1674 -0.2594 0.3604 0.010(1) Uiso . C(5) C 2 1 0.2087 -0.4404 0.2677 0.011(1) Uiso . C(6) C 2 1 0.1433 -0.4368 0.1271 0.009(1) Uiso . D(7) H 2 1 -0.0905 0.0770 0.1319 0.027(2) Uiso . D(8) H 2 1 0.0266 0.0702 0.3842 0.024(2) Uiso . D(9) H 2 1 0.2194 -0.2624 0.4721 0.017(1) Uiso . D(10) H 2 1 0.2941 -0.5884 0.3061 0.025(2) Uiso . D(11) H 2 1 0.1769 -0.5818 0.0538 0.022(2) Uiso 'Rigid phenyl ring 2' Phenyl2 . 2 0 -0.103134 -0.243805 -0.222013 . . . C'(1) C 2 1 -0.0351 -0.2452 -0.0756 0.012(1) Uiso . C'(2) C 2 1 0.0052 -0.4292 -0.1704 0.016(1) Uiso . C'(3) C 2 1 -0.0602 -0.4254 -0.3109 0.016(1) Uiso . C'(4) C 2 1 -0.1674 -0.2406 -0.3604 0.010(1) Uiso . C'(5) C 2 1 -0.2087 -0.0596 -0.2677 0.011(1) Uiso . C'(6) C 2 1 -0.1433 -0.0632 -0.1271 0.009(1) Uiso . D'(7) H 2 1 0.0905 -0.5770 -0.1319 0.027(2) Uiso . D'(8) H 2 1 -0.0266 -0.5702 -0.3842 0.024(2) Uiso . D'(9) H 2 1 -0.2194 -0.2376 -0.4721 0.017(1) Uiso . D'(10) H 2 1 -0.2941 0.0884 -0.3061 0.025(2) Uiso . D'(11) H 2 1 -0.1769 0.0818 -0.0538 0.022(2) Uiso _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details 'Bessel functions' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.46 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0.46 0 _atom_sites_displace_Fourier_axes_description ; a1 and a2 are respectively the long molecular axis and the axis normal to the mean molecular plane. ; _reflns_number_gt 538 _refine_ls_R_factor_all 0.106 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 265 0.087 Sat1 '1st-order satellites' 273 0.165