#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000290.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_4000290 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C7 H4 I1.27 S2 Se4' _[local]_cod_chemical_formula_sum_orig 'C7 H4 I1.27 S2 Se4 ' _chemical_formula_weight 629.24 _symmetry_cell_setting orthorhombic _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _[local]_cod_cif_authors_sg_H-M 'P 21/n 21/m 21/a' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z _cell_length_a 4.012(6) _cell_length_b 12.546(3) _cell_length_c 25.635(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1290(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 14.0 _cell_measurement_temperature 296.2 _exptl_crystal_description 'needle' _exptl_crystal_colour 'golden-olive' _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.239 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 14.699 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 0.969 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 1551 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9987 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9987 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 33 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.64 _reflns_number_total 1551 _reflns_number_gt 695 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.0613 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 695 _refine_ls_number_parameters 75 _refine_ls_goodness_of_fit_ref 1.277 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 2.0533 _refine_diff_density_max 1.50 _refine_diff_density_min -0.82 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'I' 'I' -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.29(2) -0.0787(2) 0.7530(7) 0.31(1) Uani 0.63 d P . . Se(1) Se 0.2126(4) 0.1219(1) 0.51493(6) 0.0391(4) Uani 1.00 d . . . Se(2) Se 0.5837(5) 0.1227(1) 0.63326(7) 0.0426(5) Uani 1.00 d . . . S(1) S -0.069(1) 0.1302(4) 0.3999(2) 0.051(1) Uani 1.00 d . . . C(1) C -0.229(8) 0.2500 0.3696(9) 0.054(8) Uani 1.00 d S . . C(2) C 0.050(4) 0.195(1) 0.4550(6) 0.037(4) Uani 1.00 d . . . C(3) C 0.315(6) 0.2500 0.5498(8) 0.028(5) Uani 1.00 d S . . C(4) C 0.466(7) 0.2500 0.5967(9) 0.042(7) Uani 1.00 d S . . C(5) C 0.779(5) 0.195(1) 0.6893(5) 0.053(6) Uani 1.00 d . . . H(1) H -0.1746 0.2500 0.3329 0.0507 Uiso 1.00 calc S . . H(2) H -0.4717 0.2500 0.3716 0.0507 Uiso 1.00 calc S . . H(3) H 0.8773 0.1554 0.7182 0.0507 Uiso 1.00 calc . . . _cod_database_code 4000290 _journal_paper_doi 10.1021/cm034222i