#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003217.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_2003217 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 249 _journal_page_last 251 _publ_section_title ; Non-Sinusoidal Structure of the 1:1 Complex of Phenothiazine and 7,7,8,8-Tetracyanoquinodimethane ; loop_ _publ_author_name 'L. Toupet' 'N. Karl' _chemical_formula_moiety 'C12 H9 N1 S1,C12 H4 N4' _chemical_formula_sum 'C24 H13 N5 S1' _chemical_formula_weight 403.5 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.066(3) _cell_length_b 10.657(6) _cell_length_c 13.046(7) _cell_angle_alpha 91.99(5) _cell_angle_beta 103.15(5) _cell_angle_gamma 90.52(4) _cell_volume 956(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.40 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.70926 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 11 _exptl_absorpt_coefficient_mu 1.82 _cell_measurement_temperature 294 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour 'black' loop_ _publ_author_name 'Abdenbi Bhar' 'Jean Pierre Aune' 'Nourredine Benali-Cherif' 'Leila Benmenni' 'Michel Giorgi' _chemical_formula_sum 'C6 H3 Cl2 N1 O2' _chemical_formula_weight 192 _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_length_a 3.873(2) _cell_length_b 13.687(2) _cell_length_c 7.013(3) _cell_angle_alpha 90 _cell_angle_beta 92.94(6) _cell_angle_gamma 90 _cell_volume 371.3(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.716 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.826 _cell_measurement_temperature 293 _exptl_crystal_description 'rectangular' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow' loop_ _publ_author_name 'Abdenbi Bhar' 'Jean Pierre Aune' 'Nourredine Benali-Cherif' 'Leila Benmenni' 'Michel Giorgi' _chemical_formula_moiety ? _chemical_formula_sum 'C6 H2 Cl3 N1 O2' _chemical_formula_weight 226.45 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.842(2) _cell_length_b 14.450(5) _cell_length_c 7.548(2) _cell_angle_alpha 101.08(2) _cell_angle_beta 98.10(2) _cell_angle_gamma 84.38(3) _cell_volume 828.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11 _cell_measurement_theta_max 17 _exptl_absorpt_coefficient_mu 1.0619 _cell_measurement_temperature 293 _exptl_crystal_description 'rectangular' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow' loop_ _publ_author_name 'Abdenbi Bhar' 'Jean Pierre Aune' 'Nourredine Benali-Cherif' 'Leila Benmenni' 'Michel Giorgi' _chemical_formula_moiety ? _chemical_formula_sum 'C6 H1 Cl4 N1 O2' _chemical_formula_weight 260.89 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.920(3) _cell_length_b 10.944(2) _cell_length_c 8.740(1) _cell_angle_alpha 103.17(1) _cell_angle_beta 112.68(2) _cell_angle_gamma 78.25(2) _cell_volume 930.7(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.862 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 1.24 _cell_measurement_temperature 293 _exptl_crystal_description 'cube' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_size_rad ? _exptl_crystal_colour 'transparent' loop_ _publ_author_name 'Matthias Ramm' 'Hendrik Baumann' 'Klaus Kirschke' _chemical_formula_moiety 'C18 H22 Cl2 N4 O4' _chemical_formula_sum 'C18 H22 Cl2 N4 O4' _chemical_formula_weight 429.30 loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '1/2+X,1/2-Y,1/2+Z' '-X,-Y,-Z' '1/2-X,1/2+Y,1/2-Z' _symmetry_space_group_name_H-M 'P 21/n ' _cell_length_a 14.9821(9) _cell_length_b 5.9131(7) _cell_length_c 23.502(2) _cell_angle_alpha 90 _cell_angle_beta 105.99(1) _cell_angle_gamma 90 _cell_volume 2001.6(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.424 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 36 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 3.24 _cell_measurement_temperature 298 _exptl_crystal_description Prism _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_colour Orange _refine_ls_extinction_coef '1.87 x 10^-6^' _atom_type_symbol ? _atom_type_scat_source ;International Tables for X-ray Crystallography (1974, Vol. IV ) ; _atom_type_scat_dispersion_real ? _atom_type_scat_dispersion_imag ? _refine_ls_abs_structure_Flack 0 ;Enraf-Nonius CAD4 Software (Enraf-Nonius, 1988) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl1 0.26296(4) 0.9411(2) 0.05295(3) 0.0829(2) Cl2 0.31115(5) 0.3363(2) 0.23047(4) 0.0866(3) O1 0.6863(1) 0.5948(3) 0.39136(7) 0.0505(4) O2 0.4186(1) 0.9824(3) 0.41760(7) 0.0576(5) O3 0.9798(1) 0.8448(3) 0.44071(7) 0.0643(6) O4 0.4839(1) 0.5773(3) 0.28123(7) 0.0635(5) N1 0.5999(1) 0.8746(3) 0.41505(7) 0.0396(5) N2 0.7993(1) 1.0310(3) 0.39646(7) 0.0450(5) N3 0.5922(1) 0.9185(3) 0.28033(7) 0.0432(5) N4 0.5476(1) 0.9788(3) 0.22727(7) 0.0490(5) C1 0.7147(1) 0.9672(4) 0.36269(8) 0.0390(5) C2 0.6648(1) 0.7943(3) 0.39071(8) 0.0370(5) C3 0.5705(2) 1.1098(4) 0.4148(1) 0.0494(6) C4 0.4669(2) 1.1214(4) 0.3865(1) 0.0603(8) C5 0.4453(1) 0.7528(4) 0.4149(1) 0.0535(7) C6 0.5479(1) 0.7239(4) 0.4434(1) 0.0468(6) C7 0.8356(1) 0.9630(5) 0.45868(9) 0.0534(7) C8 0.9054(2) 0.7772(5) 0.4640(1) 0.0623(8) C9 0.9454(2) 0.9113(5) 0.3808(1) 0.0606(8) C10 0.8758(1) 1.0997(5) 0.3720(1) 0.0558(7) C11 0.6707(1) 1.0422(4) 0.30629(8) 0.0417(6) C12 0.6948(2) 1.2464(4) 0.2765(1) 0.0508(6) C13 0.4655(1) 0.8544(4) 0.20287(9) 0.0484(6) C14 0.4127(2) 0.9342(5) 0.1482(1) 0.0557(7) C15 0.3297(1) 0.8308(5) 0.1204(1) 0.0602(7) C16 0.2982(2) 0.6459(5) 0.1449(1) 0.0653(8) C17 0.3507(2) 0.5656(5) 0.1986(1) 0.0599(7) C18 0.4350(1) 0.6655(4) 0.2290(1) 0.0522(6) H4O 0.526(2) 0.680(6) 0.294(1) 0.24(2) H14 0.434(1) 1.064(4) 0.1302(9) 0.11(1) H16 0.243(2) 0.586(4) 0.124(1) 0.14(2) H31 0.603(2) 1.197(4) 0.396(1) 0.12(1) H32 0.583(2) 1.156(4) 0.460(1) 0.12(1) H41 0.444(2) 1.275(4) 0.390(1) 0.13(1) H42 0.454(2) 1.069(4) 0.344(1) 0.15(2) H51 0.410(2) 0.664(4) 0.438(1) 0.12(1) H52 0.430(2) 0.704(4) 0.3738(9) 0.11(1) H61 0.567(2) 0.569(4) 0.439(1) 0.12(1) H62 0.561(2) 0.761(4) 0.488(1) 0.12(1) H71 0.784(2) 0.928(4) 0.4744(9) 0.12(1) H72 0.865(2) 1.102(4) 0.481(1) 0.12(1) H81 0.876(2) 0.643(5) 0.447(1) 0.16(2) H82 0.927(2) 0.740(4) 0.506(1) 0.14(2) H91 1.001(2) 0.952(5) 0.366(1) 0.16(2) H92 0.913(2) 0.775(4) 0.358(1) 0.15(2) H101 0.905(2) 1.240(5) 0.392(1) 0.15(2) H102 0.854(2) 1.133(4) 0.330(1) 0.12(1) H121 0.738(2) 1.342(4) 0.306(1) 0.14(2) H122 0.728(2) 1.220(4) 0.247(1) 0.13(1) H123 0.632(2) 1.331(4) 0.256(1) 0.14(2) 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 Cl1 0.0505(3) -0.0207(4) -0.0091(3) 0.1230(6) 0.0131(4) 0.0607(3) Cl2 0.0696(3) -0.0155(4) 0.0272(3) 0.0880(5) -0.0301(3) 0.1042(5) O1 0.0496(7) -0.0034(7) 0.0212(6) 0.0396(8) 0.0049(6) 0.0654(8) O2 0.0423(6) -0.0025(8) 0.0213(6) 0.0559(9) 0.0075(7) 0.0774(9) O3 0.0390(7) -0.0009(9) 0.0044(6) 0.094(1) 0.0019(8) 0.0544(8) O4 0.0584(8) -0.0033(8) 0.0094(7) 0.072(1) -0.0153(8) 0.0564(8) N1 0.0377(7) 0.0017(7) 0.0179(6) 0.0340(9) 0.0008(6) 0.0506(8) N2 0.0334(7) -0.0002(8) 0.0077(6) 0.058(1) -0.0078(8) 0.0417(8) N3 0.0362(7) -0.0052(8) 0.0076(6) 0.054(1) -0.0030(8) 0.0377(7) N4 0.0395(8) -0.0059(9) 0.0061(6) 0.064(1) -0.0051(8) 0.0402(8) C1 0.0332(7) -0.0053(9) 0.0108(6) 0.045(1) -0.0030(8) 0.0395(8) C2 0.0314(7) -0.0026(9) 0.0056(6) 0.039(1) -0.0002(8) 0.0383(9) C3 0.053(1) -0.001(1) 0.0265(8) 0.034(1) 0.0003(9) 0.067(1) C4 0.056(1) 0.005(1) 0.020(1) 0.045(1) 0.013(1) 0.080(2) C5 0.0449(9) -0.003(1) 0.0237(8) 0.054(1) -0.005(1) 0.067(1) C6 0.0461(9) 0.007(1) 0.0228(7) 0.041(1) 0.0023(9) 0.058(1) C7 0.0407(9) -0.006(1) 0.0073(8) 0.077(2) -0.010(1) 0.040(1) C8 0.048(1) 0.009(1) 0.003(1) 0.082(2) -0.003(1) 0.051(1) C9 0.0421(9) -0.003(1) 0.0154(8) 0.087(2) -0.002(1) 0.054(1) C10 0.0380(9) 0.006(1) 0.0140(8) 0.070(2) -0.010(1) 0.060(1) C11 0.0356(8) -0.0040(9) 0.0089(7) 0.051(1) -0.0034(9) 0.0377(9) C12 0.048(1) 0.003(1) 0.0091(8) 0.057(1) -0.004(1) 0.045(1) C13 0.0356(8) -0.013(1) 0.0075(7) 0.064(1) -0.004(1) 0.043(1) C14 0.0408(9) -0.013(1) 0.0069(8) 0.076(2) -0.002(1) 0.047(1) C15 0.0357(9) -0.024(1) 0.0028(8) 0.089(2) 0.003(1) 0.051(1) C16 0.0344(9) -0.033(1) 0.0094(9) 0.092(2) -0.008(1) 0.067(1) C17 0.0429(9) -0.025(1) 0.0198(8) 0.073(2) -0.012(1) 0.066(1) C18 0.0412(9) -0.017(1) 0.0149(8) 0.066(1) -0.004(1) 0.051(1)