#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007218.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007218 loop_ _publ_author_name 'Seng\"ul, A.' 'Hursthouse, M. B.' 'Coles, S. J.' 'Gillard, R. D.' _publ_section_title ; 6,6'-Dimethyl-2,2'-bipyridyl ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 661 _journal_page_last 662 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C12 H12 N2' _chemical_formula_weight 184.24 _chemical_melting_point .361E-305 _chemical_name_common 6,6'-dimethyl-2,2'-bipyridyl _chemical_name_systematic 6,6'-dimethyl-2,2'-bipyridyl _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 111.72(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.775(5) _cell_length_b 11.146(3) _cell_length_c 7.055(4) _cell_measurement_reflns_used 50 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 24.89 _cell_measurement_theta_min 3.24 _cell_volume 494.9(5) _computing_cell_refinement 'REFINE in MADNES' _computing_data_collection 'MADNES (Pflugrath & Messerschmidt, 1989)' _computing_data_reduction 'ABSMAD (Karaulov, 1992)' _computing_molecular_graphics 'SNOOPI (Davies, 1983)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measurement_device 'Delft Instruments FAST-TV area-detector' _diffrn_measurement_method 'Darr et al. (1993)' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.100 _diffrn_reflns_av_sigmaI/netI 0.0725 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1612 _diffrn_reflns_theta_max 24.89 _diffrn_reflns_theta_min 3.24 _diffrn_standards_decay_% 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_number 'not measured' _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 392 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.213 _refine_diff_density_min -0.266 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.065 _refine_ls_goodness_of_fit_obs 1.158 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 742 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_restrained_S_obs 1.158 _refine_ls_R_factor_all 0.058 _refine_ls_R_factor_obs 0.051 _refine_ls_shift/esd_max 0.010 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0766P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.135 _refine_ls_wR_factor_obs 0.132 _reflns_number_observed 613 _reflns_number_total 742 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file cf1167.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 494.9(4) _cod_database_code 2007218 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0244(9) 0.0244(8) 0.0172(8) 0.0017(6) 0.0028(6) 0.0000(6) C1 0.0333(11) 0.0217(9) 0.0186(9) 0.0008(7) 0.0041(8) -0.0010(7) C2 0.0432(13) 0.0237(11) 0.0207(9) -0.0059(8) 0.0116(9) 0.0001(8) C3 0.0304(11) 0.0331(11) 0.0281(10) -0.0102(8) 0.0130(9) -0.0057(8) C4 0.0205(10) 0.0319(10) 0.0208(9) -0.0012(8) 0.0036(7) -0.0030(8) C5 0.0220(10) 0.0178(9) 0.0184(8) 0.0002(7) 0.0028(7) -0.0029(7) C6 0.0439(13) 0.0417(13) 0.0229(9) 0.0099(9) 0.0058(9) 0.0095(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol N1 0.1727(2) 0.93160(12) 0.23584(18) 0.0234(5) Uani d . 1 N C1 0.1612(3) 0.87398(16) 0.3979(2) 0.0261(5) Uani d . 1 C C2 -0.0314(3) 0.85038(15) 0.4186(2) 0.0293(6) Uani d . 1 C H2 -0.0348 0.8092 0.5320 0.035 Uiso calc R 1 H C3 -0.2177(3) 0.88897(16) 0.2681(2) 0.0299(6) Uani d . 1 C H3 -0.3481 0.8751 0.2797 0.036 Uiso calc R 1 H C4 -0.2069(3) 0.94819(15) 0.1010(2) 0.0255(5) Uani d . 1 C H4 -0.3303 0.9743 -0.0026 0.031 Uiso calc R 1 H C5 -0.0102(2) 0.96851(13) 0.0887(2) 0.0207(5) Uani d . 1 C C6 0.3692(3) 0.83563(17) 0.5572(3) 0.0381(6) Uani d . 1 C H6A 0.4291 0.7719 0.5042 0.057 Uiso calc R 1 H H6B 0.3459 0.8080 0.6762 0.057 Uiso calc R 1 H H6C 0.4653 0.9025 0.5931 0.057 Uiso calc R 1 H 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_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 N1 C5 . 118.37(15) y N1 C1 C2 . 122.28(16) y N1 C1 C6 . 116.12(18) y C2 C1 C6 . 121.60(17) y C3 C2 C1 . 119.06(17) y C4 C3 C2 . 118.94(18) y C3 C4 C5 . 119.26(16) y N1 C5 C4 . 122.08(15) y N1 C5 C5 3_575 116.50(18) y C4 C5 C5 3_575 121.41(17) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C1 . 1.338(2) y N1 C5 . 1.353(2) y C1 C2 . 1.390(3) y C1 C6 . 1.503(3) y C2 C3 . 1.383(3) y C3 C4 . 1.377(2) y C4 C5 . 1.386(2) y C5 C5 3_575 1.485(3) y