#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010573.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_2010573 loop_ _publ_author_name 'Mayr-Stein, Ralf' 'Bolte, Michael' _publ_section_title ; 4-Dimethylaminopyridinium bromide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e19 _journal_page_last e20 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C7 H11 N2 1+, Br 1-' _chemical_formula_sum 'C7 H11 Br N2' _chemical_formula_weight 203.09 _chemical_name_systematic ; ; _space_group_IT_number 70 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-F 2uv 2vw' _symmetry_space_group_name_H-M 'F d d d :2' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 16 _cell_length_a 6.9804(8) _cell_length_b 19.256(2) _cell_length_c 26.131(3) _cell_measurement_reflns_used 502 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20 _cell_measurement_theta_min 1 _cell_volume 3512.4(7) _computing_cell_refinement 'SMART (Siemens, 1995)' _computing_data_collection 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .997 _diffrn_measured_fraction_theta_max .997 _diffrn_measurement_device_type 'Siemens CCD three-circle' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .081 _diffrn_reflns_av_sigmaI/netI .0235 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 16371 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 3.12 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 1200 _diffrn_standards_number 75 _exptl_absorpt_coefficient_mu 4.613 _exptl_absorpt_correction_T_max .656 _exptl_absorpt_correction_T_min .338 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.536 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1632 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .10 _refine_diff_density_max .236 _refine_diff_density_min -.253 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 782 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all .064 _refine_ls_R_factor_gt .036 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^+4.7275P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .100 _reflns_number_gt 506 _reflns_number_total 782 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qb0146.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'F d d d ' _[local]_cod_cif_authors_sg_Hall '-F 2uv 2vw ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_database_code 2010573 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Br1 .6250 .1250 .04610(2) .0789(3) Uani d S 1 Br N1 .6250 .2684(3) .1250 .0857(18) Uani d S 1 N H1 .6250 .2238 .1250 .103 Uiso calc SR 1 H C2 .6323(7) .3009(3) .0821(2) .0774(13) Uani d . 1 C H2 .6379 .2755 .0519 .093 Uiso calc R 1 H C3 .6320(6) .3706(3) .07967(19) .0723(12) Uani d . 1 C H3 .6364 .3927 .0480 .087 Uiso calc R 1 H C4 .6250 .4105(3) .1250 .0573(13) Uani d S 1 C N4 .6250 .4797(3) .1250 .105(2) Uani d S 1 N C41 .6313(11) .5190(4) .0780(5) .163(3) Uani d . 1 C H41A .6611 .4886 .0500 .244 Uiso calc R 1 H H41B .7279 .5543 .0805 .244 Uiso calc R 1 H H41C .5089 .5404 .0721 .244 Uiso calc R 1 H 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 Br1 .1215(6) .0590(4) .0563(4) -.0044(4) .000 .000 N1 .059(3) .051(3) .147(6) .000 -.020(6) .000 C2 .055(3) .078(3) .099(3) .003(3) .000(3) -.030(3) C3 .050(2) .097(3) .070(3) .011(4) .008(2) .015(2) C4 .034(2) .044(3) .095(4) .000 .003(3) .000 N4 .063(3) .051(3) .201(8) .000 .026(6) .000 C41 .109(5) .089(4) .291(10) .004(4) -.002(7) .103(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -.2901 2.4595 '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_1 _geom_angle_site_symmetry_3 _geom_angle C2 N1 C2 . 11_554 121.7(6) N1 C2 C3 . . 121.9(5) C2 C3 C4 . . 120.2(5) N4 C4 C3 . . 122.9(3) N4 C4 C3 . 11_554 122.9(3) C3 C4 C3 . 11_554 114.1(5) C4 N4 C41 . 11_554 121.6(5) C4 N4 C41 . . 121.6(5) C41 N4 C41 11_554 . 116.7(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance N1 C2 . 1.284(6) N1 C2 11_554 1.285(6) C2 C3 . 1.344(7) C3 C4 . 1.412(6) C4 N4 . 1.332(7) C4 C3 11_554 1.413(6) N4 C41 11_554 1.444(9) N4 C41 . 1.444(9) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1 Br1 . .86 2.80 3.446(4) 132.7 N1 H1 Br1 11_554 .86 2.80 3.446(4) 132.7 C2 H2 Br1 . .93 2.90 3.516(5) 124.7 C3 H3 Br1 29_655 .93 2.99 3.699(5) 134.2 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion C2 N1 C2 C3 11_554 . -.2(3) N1 C2 C3 C4 . . .5(7) C2 C3 C4 N4 . . 179.8(3) C2 C3 C4 C3 . 11_554 -.2(3) C3 C4 N4 C41 . 11_554 -179.7(4) C3 C4 N4 C41 11_554 11_554 .3(4) C3 C4 N4 C41 . . .3(4) C3 C4 N4 C41 11_554 . -179.7(4)