#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000347.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_5000347 ## 'minor manual editing of SDT2CIF v. 1.0 BETA output' _chemical_formula_sum 'C21 H12 N3 P' _[local]_cod_chemical_formula_sum_orig 'C21 H12 N3 P1' _chemical_formula_moiety ? _chemical_formula_weight 337.32 _cell_length_a 14.255(12) _cell_length_b 8.592(7) _cell_length_c 15.339(12) _cell_angle_alpha 90 _cell_angle_beta 113.37(4) _cell_angle_gamma 90 _cell_volume 1725(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 40 _cell_measurement_theta_min 9.63 _cell_measurement_theta_max 12.36 _cell_measurement_temperature ? _exptl_crystal_colour ? _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 0.1664 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature ? _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4083 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_min 3.11643 _diffrn_reflns_theta_max 25.0029 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 4 _diffrn_standards_decay_% -1.7 _diffrn_standards_interval_count 300 _reflns_number_total 3031 _reflns_number_gt 2018 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source P P 0.09 0.095 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 2229 _refine_ls_number_parameters 275 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef 0.0000022(2) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.0374 _refine_ls_goodness_of_fit_ref 1.3047 _refine_ls_shift/su_max 0.3149 _refine_diff_density_max 0.34 _refine_diff_density_min -0.32 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_disorder_group _atom_site_disorder_assembly P1 P 0.26364(6) 0.47187(10) 0.24073(5) 0.0173(3) Uani 1 0 . C2 C 0.19297(19) 0.5453(4) 0.11985(18) 0.0165(10) Uani 1 0 . C3 C 0.1755(2) 0.7021(4) 0.0972(2) 0.0210(12) Uani 1 0 . C4 C 0.1204(2) 0.7492(4) 0.0044(2) 0.0228(12) Uani 1 0 . C5 C 0.0824(2) 0.6421(4) -0.0682(2) 0.0222(12) Uani 1 0 . C6 C 0.0982(2) 0.4855(4) -0.0481(2) 0.0207(11) Uani 1 0 . C7 C 0.1523(2) 0.4366(3) 0.0455(2) 0.0181(11) Uani 1 0 . C8 C 0.1647(2) 0.2720(4) 0.0635(2) 0.0199(12) Uani 1 0 . N9 N 0.1712(2) 0.1393(3) 0.07372(18) 0.0278(11) Uani 1 0 . C10 C 0.3935(2) 0.4591(3) 0.24305(18) 0.0171(10) Uani 1 0 . C11 C 0.4227(2) 0.5224(4) 0.1746(2) 0.0192(11) Uani 1 0 . C12 C 0.5216(2) 0.5044(4) 0.1801(2) 0.0231(12) Uani 1 0 . C13 C 0.5931(2) 0.4204(4) 0.2539(2) 0.0255(12) Uani 1 0 . C14 C 0.5668(2) 0.3581(4) 0.3238(2) 0.0244(12) Uani 1 0 . C15 C 0.4670(2) 0.3776(4) 0.31781(19) 0.0203(11) Uani 1 0 . C16 C 0.4406(2) 0.3118(4) 0.3920(2) 0.0249(12) Uani 1 0 . N17 N 0.4187(2) 0.2625(4) 0.45044(19) 0.0380(12) Uani 1 0 . C18 C 0.2777(2) 0.6479(3) 0.31295(18) 0.0179(11) Uani 1 0 . C19 C 0.3602(2) 0.7491(4) 0.3386(2) 0.0232(12) Uani 1 0 . C20 C 0.3692(2) 0.8749(4) 0.3975(2) 0.0268(13) Uani 1 0 . C21 C 0.2957(2) 0.9009(4) 0.4339(2) 0.0259(13) Uani 1 0 . C22 C 0.2116(2) 0.8042(4) 0.4095(2) 0.0240(12) Uani 1 0 . C23 C 0.2026(2) 0.6795(4) 0.34918(19) 0.0205(11) Uani 1 0 . C24 C 0.1108(2) 0.5851(4) 0.3200(2) 0.0222(12) Uani 1 0 . N25 N 0.0370(2) 0.5150(3) 0.29682(19) 0.0328(12) Uani 1 0 . H1 H 0.202(2) 0.779(3) 0.1442(19) 0.020(8) Uiso 1 0 . H2 H 0.107(2) 0.857(4) -0.0089(19) 0.021(8) Uiso 1 0 . H3 H 0.043(2) 0.681(4) 0.865(2) 0.033(9) Uiso 1 0 . H4 H 0.074(2) 0.403(3) 0.897(2) 0.029(8) Uiso 1 0 . H5 H 0.376(2) 0.583(3) 0.1259(19) 0.018(8) Uiso 1 0 . H6 H 0.535(2) 0.550(3) 0.1299(19) 0.019(8) Uiso 1 0 . H7 H 0.661(2) 0.409(4) 0.253(2) 0.034(9) Uiso 1 0 . H8 H 0.623(2) 0.297(3) 0.383(2) 0.027(8) Uiso 1 0 . H9 H 0.416(2) 0.728(3) 0.3153(19) 0.027(8) Uiso 1 0 . H10 H 0.427(2) 0.940(3) 0.4118(17) 0.011(7) Uiso 1 0 . H11 H 0.301(2) 0.989(4) 0.471(2) 0.034(9) Uiso 1 0 . H12 H 0.155(2) 0.827(3) 0.4455(19) 0.031(8) Uiso 1 0 . _cod_database_code 5000347