#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003401.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_2003401 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 766 _journal_page_last 768 _publ_section_title ; N-(Carboxymethyl)-N,N-dimethyloctylammonium Bromide ; _chemical_formula_moiety 'C12 H26 N1 O2 1+, Br1 1-' _chemical_formula_sum 'C12 H26 Br N O2' _[local]_cod_chemical_formula_sum_orig 'C12 H26 Br1 N1 O2' _chemical_formula_weight 296.25 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1 ' _cell_length_a 6.771(4) _cell_length_b 7.516(2) _cell_length_c 15.765(4) _cell_angle_alpha 85.19(2) _cell_angle_beta 80.00(2) _cell_angle_gamma 79.52(4) _cell_volume 775.8(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.268 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.9 _cell_measurement_theta_max 18.4 _exptl_absorpt_coefficient_mu 26.12 _cell_measurement_temperature 293(2) _exptl_crystal_description plate _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.16 _exptl_crystal_colour colourless _chemical_compound_source ; crystallisation from dry acetone containing small amounts of methanol ; _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method 2\q/\w _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2808 _reflns_number_total 2703 _reflns_number_observed 2419 _reflns_observed_criterion >1.0\s(I) _diffrn_reflns_av_R_equivalents 0.0114 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min ? _reflns_limit_h_max ? _reflns_limit_k_min ? _reflns_limit_k_max ? _reflns_limit_l_min ? _reflns_limit_l_max ? _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% -4.6 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.039 _refine_ls_wR_factor_obs 0.045 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.604 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2585 _refine_ls_number_parameters 149 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;w = 1/[\s^2^(F~o~)] where \s(F~o~^2^) = [\s^2^(I) + (pF~o~^2^)^2^] and p = 0.04 ; _refine_ls_shift/esd_max 0.10 _refine_diff_density_max 0.77 _refine_diff_density_min -3.0 _refine_ls_extinction_method 'Zachariasen (1963)' _refine_ls_extinction_coef 3.85E-7 _atom_type_symbol ? _atom_type_scat_source 'IntTabC' _atom_type_scat_dispersion_real ? _atom_type_scat_dispersion_imag ? _refine_ls_abs_structure_details ; ? ; _refine_ls_abs_structure_Flack ? _computing_structure_solution ; PLATON92 (Spek), SCHAKAL92 (Keller) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br 0.68084(4) 0.20429(4) 0.13647(2) 0.0559(1) O1 0.9626(3) 0.5955(3) 0.18893(16) 0.0713(8) O2 1.0703(3) 0.3832(3) 0.09279(15) 0.0680(7) N1 1.3469(3) 0.7346(3) 0.13254(14) 0.0424(6) C1 1.3757(5) 0.6704(4) 0.22440(19) 0.0512(8) C2 1.4787(5) 0.7887(4) 0.2702(2) 0.0564(9) C3 1.5064(5) 0.7057(5) 0.3584(2) 0.0679(10) C4 1.6486(5) 0.7932(5) 0.4006(2) 0.0689(11) C5 1.6795(6) 0.7133(5) 0.4884(2) 0.0760(11) C6 1.8331(6) 0.7908(5) 0.5276(2) 0.0780(11) C7 1.8626(7) 0.7163(6) 0.6164(2) 0.0905(16) C8 2.0214(7) 0.7950(7) 0.6515(3) 0.1097(16) C31 1.0854(4) 0.5264(4) 0.13213(19) 0.0488(8) C32 1.2816(4) 0.5882(3) 0.09133(18) 0.0439(7) C33 1.5476(4) 0.7636(4) 0.07965(19) 0.0543(8) C34 1.1964(5) 0.9091(4) 0.1301(2) 0.0636(10) H2 0.964(5) 0.339(5) 0.111(2) 0.1849 H11 1.45555 0.55390 0.22258 0.1362 H12 1.24532 0.66601 0.25731 0.1362 H21 1.39724 0.90495 0.2759 0.1473 H22 1.60798 0.79844 0.23767 0.1473 H31 1.56151 0.58170 0.35324 0.1785 H32 1.37786 0.71990 0.39425 0.1785 H41 1.59565 0.91710 0.40417 0.1842 H42 1.77865 0.77618 0.36487 0.1842 H51 1.72062 0.58683 0.48572 0.1961 H52 1.55142 0.73899 0.52544 0.1961 H61 1.79208 0.91712 0.52899 0.2059 H62 1.96056 0.76275 0.49083 0.2059 H71 1.90039 0.58854 0.61548 0.2360 H72 1.73646 0.74614 0.65365 0.2360 H81 2.03327 0.74352 0.70793 0.2799 H82 2.14779 0.76399 0.61441 0.2799 H83 1.98387 0.9216 0.65259 0.2799 H321 1.38701 0.48471 0.09077 0.1205 H322 1.27017 0.62896 0.03288 0.1205 H331 1.52823 0.80348 0.02267 0.1420 H332 1.6014 0.85035 0.10474 0.1420 H333 1.63973 0.65104 0.07857 0.1420 H341 1.18388 0.94221 0.07135 0.1728 H342 1.06837 0.88723 0.16076 0.1728 H343 1.24153 0.99965 0.15486 0.1728 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Br 0.0541(1) 0.0051(1) -0.0264(1) 0.0387(1) -0.0186(1) 0.0782(2) O1 0.0501(11) -0.0238(12) 0.0021(11) 0.0740(13) -0.0232(9) 0.0930(15) O2 0.0578(11) -0.0182(11) -0.0067(11) 0.0616(11) -0.0306(8) 0.0903(15) N1 0.0434(10) -0.0013(9) -0.0134(9) 0.0317(10) -0.0104(8) 0.0536(12) C1 0.0569(15) -0.0010(12) -0.0130(13) 0.0426(13) -0.0162(12) 0.0551(16) C2 0.0616(15) -0.0044(14) -0.0179(13) 0.0509(15) -0.0189(12) 0.0605(16) C3 0.0820(19) -0.0023(15) -0.0182(15) 0.0669(18) -0.0330(14) 0.0585(17) C4 0.0760(18) -0.0032(16) -0.0245(15) 0.0693(19) -0.0285(14) 0.0670(18) C5 0.089(2) -0.0007(17) -0.0212(16) 0.080(2) -0.0358(16) 0.0626(18) C6 0.087(2) -0.0024(18) -0.0259(16) 0.083(2) -0.0297(17) 0.0687(19) C7 0.113(3) 0.0068(19) -0.0333(18) 0.095(3) -0.039(2) 0.067(2) C8 0.128(3) 0.010(2) -0.0520(19) 0.126(3) -0.048(3) 0.083(2) C31 0.0415(12) -0.0010(13) -0.0169(12) 0.0425(13) -0.0117(11) 0.0647(16) C32 0.0445(12) -0.0032(11) -0.0158(11) 0.0359(12) -0.0132(10) 0.0545(14) C33 0.0528(14) -0.0013(13) -0.0117(13) 0.0527(14) -0.0262(11) 0.0594(16) C34 0.0676(18) -0.0051(15) -0.0248(16) 0.0348(14) -0.0010(13) 0.091(2) _cod_database_code 2003401