 
data_final 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Co2 F2 O3 Se' 
_chemical_formula_weight          282.82 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Se'  'Se'  -0.0929   2.2259 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    'P n m a' 
 _symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    7.2655(8) 
_cell_length_b                    10.0013(13) 
_cell_length_c                    5.3564(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      389.22(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     628 
_cell_measurement_theta_min       4.3117 
_cell_measurement_theta_max       27.1735
 
_exptl_crystal_description        Co2SeF2O3 
_exptl_crystal_colour             Pink 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.015 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.826 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              520 
_exptl_absorpt_coefficient_mu     17.810 
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.570 
_exptl_absorpt_correction_T_max   0.896 
_exptl_absorpt_process_details     'Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897'  
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'Oxford diffraction'
_diffrn_measurement_method        'CCD_Profile_fitting'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1810 
_diffrn_reflns_av_R_equivalents   0.0708 
_diffrn_reflns_av_sigmaI/netI     0.0777 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -6 
_diffrn_reflns_limit_l_max        4 
_diffrn_reflns_theta_min          4.32 
_diffrn_reflns_theta_max          27.20 
_reflns_number_total              436 
_reflns_number_gt                 309 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0244P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          436 
_refine_ls_number_parameters      40 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0647 
_refine_ls_R_factor_gt            0.0369 
_refine_ls_wR_factor_ref          0.0657 
_refine_ls_wR_factor_gt           0.0615 
_refine_ls_goodness_of_fit_ref    0.944 
_refine_ls_restrained_S_all       0.944 
_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 
Se1 Se 0.68383(15) 0.2500 0.1481(2) 0.0111(3) Uani 1 2 d S . . 
Co1 Co 0.59148(13) 0.56454(10) 0.2482(2) 0.0077(3) Uani 1 1 d . . . 
F1 F 0.6600(5) 0.4535(5) 0.5746(7) 0.0138(10) Uani 1 1 d . . . 
O1 O 0.6645(10) 0.7500 0.3949(11) 0.0097(17) Uani 1 2 d S . . 
O2 O 0.5419(6) 0.3786(5) 0.0770(9) 0.0070(12) Uani 1 1 d . . . 
 
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 
Se1 0.0081(5) 0.0106(6) 0.0146(6) 0.000 0.0001(5) 0.000 
Co1 0.0042(4) 0.0086(5) 0.0104(5) -0.0002(5) 0.0010(5) 0.0001(5) 
F1 0.004(2) 0.022(3) 0.016(2) 0.004(2) -0.0002(18) 0.000(2) 
O1 0.019(4) 0.004(4) 0.006(4) 0.000 -0.001(3) 0.000 
O2 0.007(3) 0.002(3) 0.012(3) 0.003(2) -0.003(2) 0.000(2) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Se1 O2 1.692(5) . ? 
Se1 O2 1.692(5) 7_565 ? 
Se1 O1 1.748(7) 2_664 ? 
Co1 F1 2.039(4) 2_664 ? 
Co1 F1 2.067(4) 5_666 ? 
Co1 O2 2.073(5) 5_665 ? 
Co1 O1 2.083(3) . ? 
Co1 O2 2.105(5) . ? 
Co1 F1 2.131(4) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O2 Se1 O2 99.0(3) . 7_565 ? 
O2 Se1 O1 102.1(2) . 2_664 ? 
O2 Se1 O1 102.1(2) 7_565 2_664 ? 
F1 Co1 F1 169.9(3) 2_664 5_666 ? 
F1 Co1 O2 93.16(17) 2_664 5_665 ? 
F1 Co1 O2 89.79(17) 5_666 5_665 ? 
F1 Co1 O1 91.4(2) 2_664 . ? 
F1 Co1 O1 97.4(2) 5_666 . ? 
O2 Co1 O1 101.0(2) 5_665 . ? 
F1 Co1 O2 82.81(18) 2_664 . ? 
F1 Co1 O2 88.39(18) 5_666 . ? 
O2 Co1 O2 78.3(2) 5_665 . ? 
O1 Co1 O2 174.1(2) . . ? 
F1 Co1 F1 96.96(10) 2_664 . ? 
F1 Co1 F1 77.55(17) 5_666 . ? 
O2 Co1 F1 160.38(19) 5_665 . ? 
O1 Co1 F1 95.5(2) . . ? 
O2 Co1 F1 86.37(18) . . ? 
Co1 F1 Co1 124.46(19) 2_665 5_666 ? 
Co1 F1 Co1 128.8(2) 2_665 . ? 
Co1 F1 Co1 102.45(17) 5_666 . ? 
Se1 O1 Co1 116.95(17) 2_665 . ? 
Se1 O1 Co1 116.95(17) 2_665 7_575 ? 
Co1 O1 Co1 125.9(3) . 7_575 ? 
Se1 O2 Co1 133.1(3) . 5_665 ? 
Se1 O2 Co1 118.0(2) . . ? 
Co1 O2 Co1 101.7(2) 5_665 . ? 
 
_diffrn_measured_fraction_theta_max    0.950 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    1.122 
_refine_diff_density_min   -0.960 
_refine_diff_density_rms    0.252 
