#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000000.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_4000000 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _chemical_formula_sum 'C26 H26 Fe' _chemical_formula_weight 394.32 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M P2(1)/c loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.6395(2) _cell_length_b 8.0062(2) _cell_length_c 12.7395(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.0381(11) _cell_angle_gamma 90.00 _cell_volume 975.77(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _exptl_absorpt_coefficient_mu 0.780 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8596 _exptl_absorpt_correction_T_max 0.8920 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4338 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0354 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 28.18 _reflns_number_total 2194 _reflns_number_gt 1884 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2194 _refine_ls_number_parameters 124 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1871 _refine_ls_wR_factor_gt 0.1714 _refine_ls_goodness_of_fit_ref 1.484 _refine_ls_restrained_S_all 1.484 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.006 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.0000 0.0000 0.0000 0.0158(2) Uani 1 2 d S . . C6 C -0.1834(3) 0.1308(3) -0.2081(2) 0.0202(6) Uani 1 1 d . . . C11 C -0.1887(4) 0.0270(4) -0.2976(3) 0.0261(7) Uani 1 1 d . . . H11A H -0.1087 -0.0358 -0.3097 0.031 Uiso 1 1 calc R . . C7 C -0.3028(4) 0.2233(4) -0.1938(3) 0.0269(7) Uani 1 1 d . . . H7A H -0.3012 0.2950 -0.1342 0.032 Uiso 1 1 calc R . . C3 C 0.1062(3) 0.2241(3) 0.0099(2) 0.0207(6) Uani 1 1 d . . . C1 C 0.0753(3) 0.0565(4) -0.1399(2) 0.0200(6) Uani 1 1 d . . . H1A H 0.0932 -0.0253 -0.1960 0.024 Uiso 1 1 calc R . . C9 C -0.4277(4) 0.1080(4) -0.3538(3) 0.0321(8) Uani 1 1 d . . . H9A H -0.5098 0.1008 -0.4031 0.039 Uiso 1 1 calc R . . C13 C 0.1684(4) 0.3064(4) 0.1112(3) 0.0277(7) Uani 1 1 d . . . H13A H 0.2134 0.4114 0.0949 0.042 Uiso 1 1 calc R . . H13B H 0.2379 0.2319 0.1492 0.042 Uiso 1 1 calc R . . H13C H 0.0943 0.3294 0.1555 0.042 Uiso 1 1 calc R . . C5 C -0.0548(3) 0.1442(3) -0.1332(2) 0.0201(6) Uani 1 1 d . . . C2 C 0.1740(3) 0.1072(4) -0.0522(2) 0.0215(6) Uani 1 1 d . . . C8 C -0.4245(4) 0.2122(4) -0.2656(3) 0.0329(8) Uani 1 1 d . . . H8A H -0.5048 0.2754 -0.2543 0.039 Uiso 1 1 calc R . . C10 C -0.3109(4) 0.0155(4) -0.3690(3) 0.0289(7) Uani 1 1 d . . . H10A H -0.3134 -0.0566 -0.4284 0.035 Uiso 1 1 calc R . . C12 C 0.3237(3) 0.0483(5) -0.0319(3) 0.0284(7) Uani 1 1 d . . . H12A H 0.3836 0.1237 -0.0669 0.043 Uiso 1 1 calc R . . H12B H 0.3307 -0.0650 -0.0600 0.043 Uiso 1 1 calc R . . H12C H 0.3540 0.0478 0.0444 0.043 Uiso 1 1 calc R . . C4 C -0.0342(3) 0.2467(4) -0.0396(2) 0.0203(6) Uani 1 1 d . . . H4A H -0.1061 0.3206 -0.0133 0.024 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0164(4) 0.0161(4) 0.0152(4) 0.00043(18) 0.0025(2) 0.00122(19) C6 0.0233(14) 0.0174(13) 0.0198(13) 0.0047(11) 0.0017(11) 0.0015(11) C11 0.0255(16) 0.0310(16) 0.0213(15) -0.0010(12) 0.0003(12) 0.0017(13) C7 0.0281(16) 0.0259(15) 0.0251(15) -0.0009(12) -0.0031(12) 0.0036(12) C3 0.0249(15) 0.0149(13) 0.0223(14) 0.0005(10) 0.0033(11) -0.0040(11) C1 0.0211(14) 0.0209(13) 0.0188(14) 0.0020(11) 0.0054(11) -0.0006(12) C9 0.0281(17) 0.0347(17) 0.0301(17) 0.0034(14) -0.0098(14) 0.0023(13) C13 0.0301(16) 0.0257(15) 0.0257(15) -0.0024(12) -0.0034(13) -0.0039(13) C5 0.0208(14) 0.0205(14) 0.0189(13) 0.0043(11) 0.0024(11) 0.0027(11) C2 0.0210(14) 0.0223(14) 0.0218(14) 0.0060(11) 0.0053(11) 0.0016(11) C8 0.0266(17) 0.0341(17) 0.0359(18) 0.0018(14) -0.0045(14) 0.0088(13) C10 0.0308(18) 0.0309(17) 0.0243(16) -0.0022(12) 0.0003(14) -0.0016(13) C12 0.0192(15) 0.0345(16) 0.0320(17) 0.0028(14) 0.0053(13) 0.0038(13) C4 0.0231(14) 0.0182(13) 0.0199(13) -0.0005(11) 0.0040(11) 0.0007(11)