#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100723.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_1100723 loop_ _publ_author_name 'andrea c. sudik' 'adrien p. cote' _publ_section_title ; tba ; _chemical_name_systematic ; ? ; _chemical_name_common 'C40.50 H18 Fe3 N3 O16' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40.50 H18 Fe3 N3 O16' _chemical_formula_weight 970.13 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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 hexagonal _symmetry_space_group_name_H-M P-62c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'y, x, z+1/2' '-x, -x+y, z+1/2' 'x-y, -y, z+1/2' 'x, y, -z+1/2' '-x+y, -x, -z+1/2' '-y, x-y, -z+1/2' _cell_length_a 13.010(4) _cell_length_b 13.010(4) _cell_length_c 14.874(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2180.3(16) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 828 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 23.28 _exptl_crystal_description octahedral _exptl_crystal_colour green _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 1.057 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9641 _exptl_absorpt_correction_T_max 0.9780 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _diffrn_ambient_temperature 153(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 6065 _diffrn_reflns_av_R_equivalents 0.2551 _diffrn_reflns_av_sigmaI/netI 0.1806 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 22.21 _reflns_number_total 946 _reflns_number_gt 543 _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^)+(0.0275P)^2^+0.9999P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.17(8) _refine_ls_number_reflns 946 _refine_ls_number_parameters 92 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1382 _refine_ls_R_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.1193 _refine_ls_wR_factor_gt 0.1039 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.7051(15) 0.5566(11) 0.8734(6) 0.038(3) Uani 1 1 d U . . C2 C 0.7201(9) 0.6484(10) 0.9398(7) 0.047(3) Uiso 1 1 d . . . C3 C 0.844(2) 0.736(3) 0.9652(18) 0.050(7) Uiso 0.50 1 d P . . C4 C 0.6304(11) 0.6304(11) 1.0000 0.029(4) Uiso 1 2 d S . . H8 H 0.5574 0.5574 1.0000 0.034 Uiso 1 2 calc SR . . C5 C 0.853(5) 0.853(5) 1.0000 0.14(2) Uiso 0.50 2 d SP . . C6 C 1.0700(13) 0.6569(12) 0.8264(8) 0.060(4) Uani 1 1 d D . . H1 H 1.0278 0.6270 0.8811 0.073 Uiso 1 1 calc R . . C7 C 1.1884(15) 0.7472(15) 0.8315(9) 0.086(6) Uani 1 1 d D . . H2 H 1.2302 0.7742 0.8867 0.103 Uiso 1 1 calc R . . C8 C 1.239(2) 0.793(2) 0.7500 0.113(10) Uani 1 2 d S . . H3 H 1.3149 0.8625 0.7500 0.136 Uiso 1 2 calc SR . . C3A C 0.813(2) 0.765(3) 0.9184(17) 0.064(8) Uiso 0.50 1 d P . . C5A C 0.814(3) 0.861(4) 0.951(2) 0.111(12) Uiso 0.50 1 d P . . Fe1 Fe 0.8252(2) 0.4636(2) 0.7500 0.0341(7) Uani 1 2 d S . . N1 N 1.0124(11) 0.6101(13) 0.7500 0.043(4) Uani 1 2 d S . . O1 O 0.6667 0.3333 0.7500 0.009(4) Uani 1 6 d S . . O2 O 0.8000(8) 0.5607(7) 0.8452(4) 0.055(3) Uani 1 1 d U . . O3 O 0.6005(8) 0.4863(7) 0.8485(4) 0.044(2) Uani 1 1 d . . . O1W O 0.919(5) 0.913(6) 0.7500 0.38(2) Uani 1 2 d S . . 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 C1 0.073(10) 0.039(9) 0.007(6) 0.006(6) 0.008(7) 0.031(10) C6 0.075(11) 0.061(11) 0.045(8) -0.006(8) -0.007(8) 0.034(10) C7 0.070(13) 0.078(13) 0.070(11) -0.013(9) 0.000(10) 0.008(12) C8 0.068(18) 0.080(19) 0.13(2) 0.000 0.000 -0.009(16) Fe1 0.0479(18) 0.0508(17) 0.0063(8) 0.000 0.000 0.0267(16) N1 0.039(9) 0.056(11) 0.015(8) 0.000 0.000 0.008(9) O1 0.003(6) 0.003(6) 0.022(9) 0.000 0.000 0.001(3) O2 0.054(6) 0.067(7) 0.039(5) 0.000(4) 0.020(4) 0.027(6) O3 0.052(6) 0.061(6) 0.020(4) -0.016(4) -0.019(4) 0.029(6) O1W 0.31(5) 0.39(7) 0.133(13) 0.000 0.000 -0.07(3)