# Copyright The Royal Society of Chemistry, 1998 data_lopb _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C8 H12 B2 Cr F8 N4' _chemical_formula_weight 389.81 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.1223(4) _cell_length_b 13.1066(6) _cell_length_c 12.8194(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1700.74(12) _cell_formula_units_Z 4 _cell_measurement_temperature 153(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method ? _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.749 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20970 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 4.03 _diffrn_reflns_theta_max 25.60 _reflns_number_total 1562 _reflns_number_observed 1335 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.7573P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1562 _refine_ls_number_parameters 125 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_obs 0.0370 _refine_ls_wR_factor_all 0.1023 _refine_ls_wR_factor_obs 0.0978 _refine_ls_goodness_of_fit_all 1.075 _refine_ls_goodness_of_fit_obs 1.118 _refine_ls_restrained_S_all 1.075 _refine_ls_restrained_S_obs 1.118 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr Cr 0.0000 0.0000 0.0000 0.0380(2) Uani 1 d S . N1 N 0.0039(2) -0.06998(14) 0.14467(14) 0.0414(4) Uani 1 d . . N2 N 0.1608(2) 0.08629(13) 0.04454(13) 0.0435(4) Uani 1 d . . C1 C 0.0008(2) -0.0993(2) 0.2268(2) 0.0426(5) Uani 1 d . . C2 C 0.2499(2) 0.12926(15) 0.07337(14) 0.0397(4) Uani 1 d . . C3 C -0.0015(4) -0.1379(3) 0.3325(2) 0.0772(9) Uani 1 d . . H31 H -0.0800(4) -0.1119(3) 0.3686(2) 0.116 Uiso 1 calc R . H32 H 0.0780(4) -0.1152(3) 0.3694(2) 0.116 Uiso 1 calc R . H33 H -0.0041(4) -0.2126(3) 0.3312(2) 0.116 Uiso 1 calc R . C4 C 0.3635(3) 0.1853(2) 0.1099(2) 0.0634(7) Uani 1 d . . H41 H 0.4376(3) 0.1383(2) 0.1202(2) 0.095 Uiso 1 calc R . H42 H 0.3421(3) 0.2187(2) 0.1762(2) 0.095 Uiso 1 calc R . H43 H 0.3879(3) 0.2371(2) 0.0582(2) 0.095 Uiso 1 calc R . F1 F 0.36311(13) 0.12801(10) 0.41968(12) 0.0629(4) Uani 1 d . . F21 F 0.2046(2) 0.21783(13) 0.33609(14) 0.0830(5) Uani 1 d . . F31 F 0.2418(6) 0.0495(4) 0.3016(3) 0.0637(14) Uani 0.58(2) d P . F32 F 0.1909(17) 0.0588(7) 0.3334(15) 0.125(5) Uani 0.42(2) d P . F41 F 0.1429(6) 0.0845(7) 0.4502(7) 0.085(3) Uani 0.58(2) d P . F42 F 0.1708(7) 0.1492(18) 0.4788(5) 0.110(5) Uani 0.42(2) d P . B B 0.2334(3) 0.1279(2) 0.3829(2) 0.0527(7) Uani 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 Cr 0.0426(3) 0.0341(3) 0.0373(3) 0.0075(2) -0.0106(2) -0.0106(2) N1 0.0475(10) 0.0349(8) 0.0419(10) 0.0036(8) -0.0053(7) -0.0028(7) N2 0.0454(9) 0.0437(9) 0.0414(9) 0.0012(8) -0.0055(8) -0.0109(8) C1 0.0521(12) 0.0347(10) 0.0409(13) 0.0002(9) 0.0020(9) 0.0017(8) C2 0.0421(10) 0.0421(10) 0.0349(9) -0.0024(8) 0.0028(8) -0.0068(9) C3 0.117(3) 0.077(2) 0.0374(13) 0.0097(13) 0.0116(13) -0.005(2) C4 0.0554(14) 0.083(2) 0.0522(13) -0.0050(13) -0.0028(11) -0.0324(13) F1 0.0528(8) 0.0537(8) 0.0823(10) -0.0073(7) -0.0174(7) 0.0042(6) F21 0.0758(10) 0.0794(11) 0.0938(12) 0.0144(9) -0.0035(9) 0.0277(9) F31 0.071(2) 0.075(2) 0.046(2) -0.009(2) -0.016(2) 0.006(2) F32 0.101(8) 0.097(4) 0.178(10) -0.052(6) -0.065(8) -0.011(4) F41 0.062(2) 0.119(4) 0.074(4) 0.028(3) 0.030(2) 0.009(2) F42 0.059(3) 0.217(15) 0.054(3) -0.001(4) 0.024(2) -0.002(5) B 0.0409(12) 0.078(2) 0.0391(12) 0.0079(13) -0.0002(10) -0.0003(12) _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 Cr N2 2.063(2) 5 ? Cr N2 2.063(2) . ? Cr N1 2.069(2) 5 ? Cr N1 2.069(2) . ? N1 C1 1.121(3) . ? N2 C2 1.126(3) . ? C1 C3 1.447(3) . ? C2 C4 1.442(3) . ? F1 B 1.396(3) . ? F21 B 1.354(3) . ? F31 F32 0.67(2) . ? F31 B 1.466(6) . ? F32 B 1.187(9) . ? F32 F41 1.61(2) . ? F41 F42 0.966(13) . ? F41 B 1.381(5) . ? F42 B 1.411(8) . ? 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 N2 Cr N2 180.0 5 . ? N2 Cr N1 88.84(7) 5 5 ? N2 Cr N1 91.16(7) . 5 ? N2 Cr N1 91.16(7) 5 . ? N2 Cr N1 88.84(7) . . ? N1 Cr N1 180.0 5 . ? C1 N1 Cr 173.1(2) . . ? C2 N2 Cr 175.9(2) . . ? N1 C1 C3 179.2(3) . . ? N2 C2 C4 179.4(2) . . ? F32 F31 B 52.7(9) . . ? F31 F32 B 100.7(15) . . ? F31 F32 F41 146.9(12) . . ? B F32 F41 56.8(6) . . ? F42 F41 B 71.4(5) . . ? F42 F41 F32 116.6(6) . . ? B F41 F32 46.0(4) . . ? F41 F42 B 68.1(7) . . ? F32 B F21 110.5(5) . . ? F32 B F41 77.3(8) . . ? F21 B F41 119.5(3) . . ? F32 B F1 121.5(8) . . ? F21 B F1 110.6(2) . . ? F41 B F1 114.4(4) . . ? F32 B F42 117.0(7) . . ? F21 B F42 96.8(8) . . ? F41 B F42 40.4(5) . . ? F1 B F42 97.3(4) . . ? F32 B F31 26.6(10) . . ? F21 B F31 107.9(3) . . ? F41 B F31 101.2(5) . . ? F1 B F31 100.7(3) . . ? F42 B F31 141.6(9) . . ? _refine_diff_density_max 0.260 _refine_diff_density_min -0.178 _refine_diff_density_rms 0.044