#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000337.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_5000337 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C18 H42 Cl2 Fe P2' _[local]_cod_chemical_formula_sum_orig 'C18 H42 Cl2 Fe1 P2' _chemical_formula_moiety 'C18 H42 Cl2 Fe1 P2' _chemical_formula_weight 447.231 _cell_length_a 11.8233(16) _cell_length_b 14.4052(18) _cell_length_c 7.2445(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1233.9(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 172 _cell_measurement_theta_min 12.22 _cell_measurement_theta_max 16.12 _cell_measurement_temperature 113 _exptl_crystal_colour colorless _exptl_crystal_description 'approx. hexagonal plate' _exptl_crystal_size_max .3 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .3 _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 0.9555 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.754 _exptl_absorpt_correction_T_max 0.8 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' 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 113 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4048 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_min 3.14736 _diffrn_reflns_theta_max 27.5708 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 4 _diffrn_standards_decay_% 2.3 _diffrn_standards_interval_count 200 _reflns_number_total 2861 _reflns_number_gt 2719 _reflns_threshold_expression F>3.0\s(F) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source FE Fe 0.301 0.845 'International Tables Vol. IV (1974) Table 2.2B' CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B' P P 0.09 0.095 '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 2720 _refine_ls_number_parameters 190 _refine_ls_hydrogen_treatment refall _refine_ls_extinction_coef -0.0000013(3) _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 0.020(15) _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0287 _refine_ls_goodness_of_fit_ref 0.7728 _refine_ls_shift/su_max 0.3329 _refine_diff_density_max 0.67 _refine_diff_density_min -1.01 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 FE1 FE 1 1 0.04125(5) 0.01255(10) Uani 1 0 . CL2 CL 1.08386(4) 0.89056(3) -0.13553(6) 0.01956(13) Uani 1 0 . P3 P 1.13377(4) 1.08566(3) 0.24850(6) 0.01363(12) Uani 1 0 . C4 C 1.09064(18) 1.20925(14) 0.2954(3) 0.0203(5) Uani 1 0 . C5 C 1.1499(2) 1.25337(18) 0.4623(4) 0.0338(7) Uani 1 0 . C6 C 1.1085(2) 1.26998(15) 0.1241(4) 0.0278(7) Uani 1 0 . C7 C 0.96283(19) 1.20596(16) 0.3373(3) 0.0243(6) Uani 1 0 . C8 C 1.28149(16) 1.07750(14) 0.1549(3) 0.0186(5) Uani 1 0 . C9 C 1.36826(18) 1.13892(16) 0.2545(3) 0.0258(6) Uani 1 0 . C10 C 1.28027(19) 1.10092(19) -0.0524(3) 0.0281(7) Uani 1 0 . C11 C 1.31661(19) 0.97523(15) 0.1765(3) 0.0260(6) Uani 1 0 . C12 C 1.1485(2) 1.03786(17) 0.4807(3) 0.0238(6) Uani 1 0 . H1 H 1.220(3) 1.260(2) 0.445(4) 0.038(8) Uiso 1 0 . H2 H 1.119(3) 1.316(2) 0.475(5) 0.045(9) Uiso 1 0 . H3 H 1.139(2) 1.216(2) 0.574(4) 0.031(7) Uiso 1 0 . H4 H 1.181(3) 1.285(2) 0.093(4) 0.045(9) Uiso 1 0 . H5 H 1.076(2) 1.2420(19) 0.013(4) 0.027(7) Uiso 1 0 . H6 H 1.076(2) 1.329(2) 0.139(4) 0.031(7) Uiso 1 0 . H7 H 0.935(2) 1.2678(17) 0.354(3) 0.016(6) Uiso 1 0 . H8 H 0.919(2) 1.1771(18) 0.239(4) 0.020(6) Uiso 1 0 . H9 H 0.946(2) 1.175(2) 0.441(4) 0.029(7) Uiso 1 0 . H10 H 1.441(2) 1.129(2) 0.208(4) 0.031(7) Uiso 1 0 . H11 H 1.352(2) 1.206(2) 0.230(4) 0.031(7) Uiso 1 0 . H12 H 1.367(2) 1.121(2) 0.378(4) 0.030(7) Uiso 1 0 . H13 H 1.357(3) 1.093(2) -0.112(4) 0.041(8) Uiso 1 0 . H14 H 1.229(2) 1.0645(19) -0.117(4) 0.029(7) Uiso 1 0 . H15 H 1.262(2) 1.161(2) -0.075(4) 0.030(7) Uiso 1 0 . H16 H 1.267(3) 0.935(2) 0.130(4) 0.036(8) Uiso 1 0 . H17 H 1.387(2) 0.9666(18) 0.120(4) 0.025(7) Uiso 1 0 . H18 H 1.325(2) 0.962(2) 0.302(4) 0.028(7) Uiso 1 0 . H19 H 1.083(3) 1.0458(19) 0.540(4) 0.034(7) Uiso 1 0 . H20 H 1.153(2) 0.972(2) 0.471(4) 0.020(6) Uiso 1 0 . H21 H 1.217(2) 1.0603(18) 0.549(4) 0.026(7) Uiso 1 0 . _cod_database_code 5000337