#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003498.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_2003498 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 970 _journal_page_last 974 _publ_section_title ; Un sel de Maprotiline (Ludiomil), M\'edicament Psychotrope, C~20~H~24~N ^+^.C~21~H~22~NO~2~^-^.0.5H~2~O ; _chemical_formula_moiety 'C41 H46 N2 O2,0.5H2 O1' _chemical_formula_sum 'C41 H47 N2 O2.5' _chemical_formula_weight 607.84 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.955(5) _cell_length_b 11.085(3) _cell_length_c 17.450(5) _cell_angle_alpha 83.90(2) _cell_angle_beta 78.80(1) _cell_angle_gamma 85.30(2) _cell_volume 1686.31(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.20(1) _exptl_crystal_density_meas 1.197 _exptl_crystal_density_method 'flottaison' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.7019 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 2 _cell_measurement_theta_max 56 _exptl_absorpt_coefficient_mu 0.080 _cell_measurement_temperature 293 _exptl_crystal_description parall\'elepip\`ede _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.0 _exptl_crystal_size_rad ? _exptl_crystal_colour 'jaune p\^ale' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4 ' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 4942 _reflns_number_total 4265 _reflns_number_observed 3614 _reflns_observed_criterion I~o~>3.0\s(I~o~) _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_theta_max 56 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 83.3 _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .041 _refine_ls_wR_factor_obs .042 _refine_ls_wR_factor_all .042 _refine_ls_goodness_of_fit_obs 1.01 _refine_ls_goodness_of_fit_all 1.01 _refine_ls_number_reflns 3614 _refine_ls_number_parameters '415 (non-H), 599 affin\'es dans le dernier tou _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_weighting_scheme 'calc w = 1/\s^2^(F)' _refine_ls_shift/esd_max .04 _refine_diff_density_max 0.06 _refine_diff_density_min -0.15 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag O International_Tables_Vol_IV_Table_2.2B .047 .003 N International_Tables_Vol_IV_Table_2.2B .017 .0009 C International_Tables_Vol_IV_Table_2.2B .000 .001 H International_Tables_Vol_IV_Table_2.2B .000 .000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv C1 1.1820(3) 0.3134(2) 0.6803(2) 3.1(1) C2 1.3091(3) 0.3726(2) 0.6879(2) 3.7(1) C3 1.3811(3) 0.3403(3) 0.7509(2) 3.8(1) C4 1.3290(3) 0.2476(3) 0.8068(2) 3.4(1) C5 1.2011(3) 0.1898(2) 0.8006(2) 2.7(1) C6 1.1264(3) 0.2229(2) 0.7375(1) 2.5(1) C7 0.9854(3) 0.1514(2) 0.7401(1) 2.5(1) C8 0.8878(3) 0.1680(2) 0.8209(2) 2.6(1) C9 0.9638(3) 0.1331(2) 0.8832(2) 2.8(1) C10 1.1288(3) 0.0895(2) 0.8576(2) 2.9(2) C11 0.8908(3) 0.1425(3) 0.9601(2) 3.6(1) C12 0.7403(3) 0.1891(3) 0.9753(2) 4.2(1) C13 0.6660(3) 0.2275(3) 0.9139(2) 4.1(1) C14 0.7382(3) 0.2169(2) 0.8365(2) 3.3(1) C15 1.1305(3) -0.0216(2) 0.8108(2) 3.3(1) C16 1.0462(3) 0.0147(2) 0.7420(2) 3.0(1) C17 0.9057(3) 0.1884(2) 0.6708(2) 3.0(2) C18 0.7825(3) 0.1053(2) 0.6619(2) 3.1(1) C19 0.6945(3) 0.1619(2) 0.5995(2) 3.2(1) N20 0.5929(2) 0.0770(2) 0.5775(1) 3.1(1) C21 0.4693(3) 0.0356(3) 0.6420(2) 4.3(1) C1' 1.2005(4) -0.2976(3) 0.7058(2) 4.2(1) C2' 1.3482(4) -0.2975(3) 0.7200(3) 5.3(2) C3' 1.3801(4) -0.3345(3) 0.7929(3) 5.8(2) C4' 1.2653(4) -0.3707(3) 0.8540(2) 4.9(1) C5' 1.1170(3) -0.3692(2) 0.8409(2) 3.7(1) C6' 1.0840(3) -0.3359(2) 0.7663(2) 3.2(1) C7' 0.9156(3) -0.3447(2) 0.7617(2) 3.0(1) C8' 0.8252(3) -0.2668(2) 0.8247(2) 3.0(1) C9' 0.8601(3) -0.2978(3) 0.8990(2) 3.5(1) C10' 0.9792(4) -0.4010(3) 0.9021(2) 4.0(1) C11' 0.7866(4) -0.2355(3) 0.9618(2) 4.5(1) C12' 0.6797(4) -0.1409(3) 0.9502(2) 4.9(1) C13' 0.6449(3) -0.1099(3) 0.8767(2) 4.5(1) C14' 0.7164(3) -0.1736(3) 0.8139(2) 3.6(1) C15' 0.9149(4) -0.5123(3) 0.8758(2) 4.5(1) C16' 0.8782(3) -0.4790(2) 0.7930(2) 3.6(1) C17' 0.8761(3) -0.3105(2) 0.6816(2) 3.5(1) C18' 0.9404(4) -0.3974(3) 0.6188(2) 4.0(1) C19' 0.9123(3) -0.3454(3) 0.5385(2) 3.8(1) N20' 0.7523(3) -0.3255(2) 0.5341(1) 3.9(1) C21' 0.6650(5) -0.4307(3) 0.5402(2) 5.9(2) C22' 0.6823(4) -0.2111(3) 0.5291(2) 3.7(1) O23' 0.7635(2) -0.1213(2) 0.5248(1) 5.1(1) O24' 0.5405(2) -0.2023(2) 0.5307(1) 5.2(1) OW 1.0567(6) -0.0622(5) 0.5439(3) 7.0(3) H1 1.133(3) 0.338(2) 0.635(2) ? H2 1.342(3) 0.437(3) 0.649(2) ? H3 1.467(3) 0.383(2) 0.758(2) ? H4 1.378(3) 0.223(3) 0.852(2) ? H10 1.182(3) 0.070(3) 0.904(2) ? H11 0.945(3) 0.114(3) 1.003(2) ? H12 0.692(3) 0.196(3) 1.032(2) ? H13 0.565(3) 0.262(3) 0.923(2) ? H14 0.685(3) 0.244(3) 0.791(2) ? H151 1.080(3) -0.085(3) 0.849(2) ? H152 1.237(3) -0.052(3) 0.792(2) ? H161 1.111(3) -0.002(2) 0.688(2) ? H162 0.958(3) -0.035(3) 0.744(2) ? H171 0.860(3) 0.273(3) 0.676(2) ? H172 0.982(3) 0.189(3) 0.623(2) ? H181 0.715(3) 0.091(3) 0.715(2) ? H182 0.828(3) 0.024(3) 0.647(2) ? H191 0.763(3) 0.186(2) 0.551(2) ? H192 0.632(3) 0.235(3) 0.616(2) ? H201 0.652(3) 0.005(3) 0.556(2) ? H202 0.548(3) 0.119(3) 0.535(2) ? H211 0.404(3) -0.017(3) 0.621(2) ? H212 0.410(3) 0.106(3) 0.662(2) ? H213 0.509(3) -0.013(3) 0.686(2) ? H1' 1.178(3) -0.268(3) 0.649(2) ? H2' 1.428(3) -0.269(3) 0.675(2) ? H3' 1.489(3) -0.337(2) 0.805(2) ? H4' 1.287(3) -0.397(2) 0.909(2) ? H10' 1.005(3) -0.416(2) 0.957(2) ? H11' 0.812(3) -0.264(3) 1.016(2) ? H12' 0.633(3) -0.095(2) 0.996(2) ? H13' 0.569(3) -0.041(3) 0.866(2) ? H14' 0.688(3) -0.153(3) 0.761(2) ? H151' 0.821(3) -0.531(3) 0.914(2) ? H152' 0.989(3) -0.586(3) 0.876(2) ? H161' 0.938(3) -0.537(3) 0.754(2) ? H162' 0.764(3) -0.485(2) 0.790(2) ? H171' 0.763(3) -0.306(3) 0.690(2) ? H172' 0.908(3) -0.229(3) 0.664(2) ? H181' 0.893(3) -0.477(3) 0.635(2) ? H182' 1.054(3) -0.416(3) 0.615(2) ? H191' 0.961(3) -0.403(2) 0.497(2) ? H192' 0.962(3) -0.264(3) 0.523(2) ? H211' 0.721(3) -0.508(3) 0.539(2) ? H212' 0.606(3) -0.423(3) 0.499(2) ? H213' 0.590(3) -0.437(3) 0.587(2) ?