#------------------------------------------------------------------------------ #$Date: 2014-07-23 12:49:31 +0300 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000232.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_4000232 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C H7 F Fe N O5 S' _chemical_formula_weight 219.99 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 72.388(2) _cell_angle_beta 85.257(2) _cell_angle_gamma 71.025(2) _cell_formula_units_Z 2 _cell_length_a 5.0904(6) _cell_length_b 7.3687(9) _cell_length_c 9.1698(11) _cell_measurement_reflns_used 1292 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.00 _cell_measurement_theta_min 2.00 _cell_volume 309.97(6) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Siemens CCD-diffractometer' _diffrn_measurement_method \W _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0583 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1337 _diffrn_reflns_theta_max 23.29 _diffrn_reflns_theta_min 2.33 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 2.756 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.330274 _exptl_absorpt_correction_type SADABS _exptl_crystal_colour 'Pale Yellow' _exptl_crystal_density_diffrn 2.357 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description Cubic _exptl_crystal_F_000 222 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.24 _refine_ls_extinction_coef 2.2313(1169) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.072 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 886 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_restrained_S_obs 1.110 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_obs 0.0508 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1243 _refine_ls_wR_factor_obs 0.1236 _reflns_number_observed 826 _reflns_number_total 886 _reflns_observed_criterion >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000232 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0.0132(7) 0.0117(7) 0.0114(7) -0.0026(4) 0.0004(4) -0.0056(5) Fe2 0.0152(7) 0.0119(7) 0.0119(7) -0.0025(4) 0.0022(4) -0.0065(4) S1 0.0129(8) 0.0138(8) 0.0090(8) -0.0018(5) 0.0007(5) -0.0045(5) F1 0.031(2) 0.0159(14) 0.0178(14) -0.0061(11) 0.0060(11) -0.0130(11) O1 0.020(2) 0.022(2) 0.024(2) -0.0046(14) 0.0052(13) -0.0116(13) O2 0.015(2) 0.029(2) 0.019(2) 0.0007(15) -0.0021(13) -0.0101(14) O3 0.037(2) 0.019(2) 0.019(2) -0.0066(13) 0.0116(14) -0.0054(15) O4 0.019(2) 0.032(2) 0.028(2) -0.003(2) -0.002(2) -0.008(2) O5 0.020(2) 0.032(2) 0.012(2) -0.0049(14) -0.0015(13) -0.0073(14) C1 0.040(3) 0.023(3) 0.016(2) -0.004(2) -0.004(3) -0.011(2) N1 0.025(2) 0.015(2) 0.017(2) 0.000(2) 0.001(2) -0.006(2) 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe1 Fe 0.5000 0.0000 0.5000 0.0119(5) Uani 1 d S . Fe2 Fe 0.5000 0.5000 0.5000 0.0128(5) Uani 1 d S . S1 S 0.0709(2) -0.22737(15) 0.72788(11) 0.0122(6) Uani 1 d . . F1 F 0.4142(5) 0.2452(4) 0.5705(3) 0.0201(8) Uani 1 d . . O1 O 0.1615(7) -0.0541(5) 0.6479(4) 0.0216(8) Uani 1 d . . O2 O 0.2242(7) 0.1858(5) 0.3042(4) 0.0218(9) Uani 1 d . . O3 O 0.2369(7) 0.5930(5) 0.6810(4) 0.0263(9) Uani 1 d . . O4 O 0.1593(9) 0.6313(7) 0.3311(5) 0.0275(10) Uani 1 d . . O5 O 0.1075(6) -0.2773(5) 0.8952(3) 0.0218(9) Uani 1 d . . C1 C 0.4793(15) 0.0835(8) 0.9276(6) 0.0263(12) Uani 1 d . . N1 N 0.4208(9) 0.2775(7) 0.9608(5) 0.0203(10) Uani 1 d . . H1 H 0.2567(155) 0.3155(95) 1.0207(79) 0.049(19) Uiso 1 d . . H2 H 0.5954(270) 0.2587(168) 1.0347(129) 0.113(38) Uiso 1 d . . H3 H 0.3879(107) 0.3709(87) 0.8888(66) 0.017(14) Uiso 1 d . . H4 H 0.3558(130) 0.0777(84) 0.8949(65) 0.021(16) Uiso 1 d . . H5 H 0.6292(142) 0.0670(83) 0.8687(72) 0.036(17) Uiso 1 d . . H6 H 0.0711(201) 0.5838(139) 0.3366(105) 0.069(36) Uiso 1 d . . H7 H 0.0402(149) 0.7471(106) 0.3317(75) 0.037(17) Uiso 1 d . . _journal_paper_doi 10.1021/cm020772p