#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/06/1100690.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_1100690 _publ_requested_journal 'ACTA CRYSTALLOGRAPHY C ' _publ_section_title ; STRUCTURAL CARACTERIZATION OF AN ORGANIC CATION CYCLOTETRAPHOSPHATE ; loop_ _publ_author_name 'Hanene HEMISSI' 'Sonia ABID' 'Mohamed RZAIGUI' _cell_length_a 7.733(3) _cell_length_b 10.511(2) _cell_length_c 7.715(2) _cell_angle_alpha 98.17(2) _cell_angle_beta 109.89(2) _cell_angle_gamma 82.79(2) _cell_volume 581.7(3) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.0 _cell_measurement_theta_max 10.0 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _exptl_crystal_description 'parallelipedic' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.611 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 564.25 _chemical_formula_analytical ? _chemical_formula_sum 'C8 H32 N4 O16 P4' _chemical_formula_moiety 'C4 H16 N2 O8 P2' _chemical_formula_structural ? _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'MACH3' _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.16 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -5 2 -4 -4 2 -6 _diffrn_reflns_number 4351 _reflns_number_total 4154 _reflns_number_gt 3006 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.01750 _diffrn_reflns_av_sigmaI/netI 0.048 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 24.96 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.09465 _diffrn_orient_matrix_UB_12 0.06406 _diffrn_orient_matrix_UB_13 -0.03452 _diffrn_orient_matrix_UB_21 -0.09901 _diffrn_orient_matrix_UB_22 0.07207 _diffrn_orient_matrix_UB_23 -0.00769 _diffrn_orient_matrix_UB_31 -0.01678 _diffrn_orient_matrix_UB_32 0.00174 _diffrn_orient_matrix_UB_33 0.13405 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 8 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 4 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 16 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 32 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom P1 0.93565(4) 0.89152(3) 0.64530(4) 0.01933(7) 1.000 Uani d ? ? P2 0.90377(4) 1.17329(3) 0.65185(4) 0.02008(7) 1.000 Uani d ? ? O1 0.4189(1) 0.33846(10) 0.6247(2) 0.0478(3) 1.000 Uani d ? ? O2 0.7023(2) 0.41156(11) 1.2787(2) 0.0669(4) 1.000 Uani d ? ? O3 0.80308(13) 0.81769(8) 0.68154(12) 0.0287(2) 1.000 Uani d ? ? O4 1.12406(12) 0.90031(8) 0.77608(12) 0.0295(2) 1.000 Uani d ? ? O5 0.93907(12) 0.83641(8) 0.44183(11) 0.0258(2) 1.000 Uani d ? ? O6 0.83309(12) 1.03229(8) 0.60463(12) 0.0264(2) 1.000 Uani d ? ? O7 0.99873(13) 1.20006(9) 0.85367(12) 0.0309(2) 1.000 Uani d ? ? O8 0.74636(13) 1.26155(8) 0.55865(13) 0.0331(3) 1.000 Uani d ? ? N1 0.9250(2) 0.40893(10) 1.0720(2) 0.0372(3) 1.000 Uani d ? ? N2 0.6554(1) 0.94668(10) 0.9462(1) 0.0281(3) 1.000 Uani d ? ? C1 0.8036(2) 0.5007(1) 0.9447(2) 0.0445(4) 1.000 Uani d ? ? C2 0.8955(3) 0.53745(13) 0.8201(2) 0.0460(4) 1.000 Uani d ? ? C3 0.5631(2) 0.86698(12) 1.0270(2) 0.0317(3) 1.000 Uani d ? ? C4 0.4766(2) 0.9517(1) 1.1558(2) 0.0328(4) 1.000 Uani d ? ? H1 0.5364 0.3117 0.6209 0.020 1.000 Uiso c ? ? H2 0.3321 0.2845 0.5416 0.020 1.000 Uiso c ? ? H3 0.7151 0.3516 1.3708 0.056 1.000 Uiso c ? ? H4 0.6671 0.4912 1.3237 0.052 1.000 Uiso c ? ? H5 0.8610 0.3954 1.1602 0.040 1.000 Uiso c ? ? H6 0.9549 0.3325 1.0013 0.037 1.000 Uiso c ? ? H7 0.7531 0.5746 1.0113 0.039 1.000 Uiso c ? ? H8 0.6938 0.4544 0.8746 0.041 1.000 Uiso c ? ? H9 0.8273 0.5995 0.7481 0.040 1.000 Uiso c ? ? H10 0.9186 0.4668 0.7433 0.038 1.000 Uiso c ? ? H11 0.7178 0.8959 0.8614 0.038 1.000 Uiso c ? ? H12 0.7479 0.9847 1.0439 0.029 1.000 Uiso c ? ? H13 0.4646 0.8256 0.9215 0.035 1.000 Uiso c ? ? H14 0.6578 0.8099 1.0983 0.033 1.000 Uiso c ? ? H15 0.4103 0.8983 1.2099 0.039 1.000 Uiso c ? ? H16 0.5769 1.0051 1.2543 0.036 1.000 Uiso c ? ? _cod_database_code 1100690