Supplementary Material for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Frank DiSalvo' 'M. S. Bailey' _publ_contact_author_name 'Prof Frank DiSalvo' _publ_contact_author_address ; Department of Chemistry and Chemical Biology Cornell University 102 Baker Laboratory Ithaca NY 14853 UNITED STATES OF AMERICA ; _publ_contact_author_email FJD3@CORNELL.EDU _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Cr(V)-Cr(V) Dimers in Ae4[Cr2N6] (Ae = Ca and Sr) ; data_Ca4Cr2N6 _database_code_CSD 204378 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca2 Cr N3' _chemical_formula_weight 174.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.5565(6) _cell_length_b 5.7202(5) _cell_length_c 6.3282(6) _cell_angle_alpha 72.619(2) _cell_angle_beta 68.012(2) _cell_angle_gamma 63.969(2) _cell_volume 165.39(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'trigonal prism' _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.498 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 170 _exptl_absorpt_coefficient_mu 6.311 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.3650 _exptl_absorpt_correction_T_max 0.8333 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 2454 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 37.10 _reflns_number_total 1244 _reflns_number_gt 1154 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.2050P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1244 _refine_ls_number_parameters 55 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0868 _refine_ls_wR_factor_gt 0.0853 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _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 Cr1 Cr 0.14697(8) 0.44012(6) 0.80981(6) 0.00361(11) Uani 1 1 d . . . Ca2 Ca 0.58797(10) 0.68437(8) -0.32399(8) 0.00530(12) Uani 1 1 d . . . Ca3 Ca 0.15483(10) 0.95071(8) 0.19622(8) 0.00616(12) Uani 1 1 d . . . N1 N 0.3941(5) 0.1319(4) 0.7533(4) 0.0073(4) Uani 1 1 d . . . N2 N 0.0949(5) 0.6718(4) 0.5725(4) 0.0066(3) Uani 1 1 d . . . N3 N 0.1901(5) 0.6040(4) 1.0074(4) 0.0057(3) 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 Cr1 0.00472(19) 0.00310(14) 0.00302(17) -0.00022(11) -0.00126(13) -0.00150(13) Ca2 0.0063(2) 0.00459(17) 0.0048(2) -0.00092(14) -0.00145(16) -0.00177(16) Ca3 0.0086(2) 0.00464(17) 0.0053(2) -0.00021(14) -0.00268(16) -0.00229(16) N1 0.0080(9) 0.0051(6) 0.0071(8) -0.0017(6) -0.0025(7) -0.0002(7) N2 0.0084(9) 0.0062(7) 0.0054(8) 0.0005(6) -0.0027(7) -0.0030(7) N3 0.0064(9) 0.0073(7) 0.0049(8) -0.0021(6) -0.0007(7) -0.0037(6) _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 Cr1 N2 1.701(2) . ? Cr1 N1 1.734(2) . ? Cr1 N3 1.878(2) 2_567 ? Cr1 N3 1.903(2) . ? Cr1 Cr1 2.4475(8) 2_567 ? Cr1 Ca2 3.0207(7) 2_665 ? Cr1 Ca2 3.0689(6) 1_556 ? Cr1 Ca3 3.1147(6) 1_546 ? Cr1 Ca2 3.1258(7) 1_456 ? Cr1 Ca3 3.1298(6) 2_576 ? Cr1 Ca3 3.3468(6) 2_566 ? Cr1 Ca3 3.5182(7) 2_666 ? Ca2 N1 2.4261(19) 1_564 ? Ca2 N3 2.518(2) 1_554 ? Ca2 N3 2.519(2) 2_666 ? Ca2 N2 2.533(2) 2_665 ? Ca2 N1 2.584(2) 2_665 ? Ca2 N2 2.615(2) 1_654 ? Ca2 Cr1 3.0207(7) 2_665 ? Ca2 Cr1 3.0689(6) 1_554 ? Ca2 N2 3.080(2) 1_554 ? Ca2 Cr1 3.1257(7) 1_654 ? Ca2 Ca3 3.2321(6) 2_665 ? Ca2 Ca3 3.3979(7) 2_675 ? Ca3 N2 2.435(2) . ? Ca3 N1 2.465(2) 2_666 ? Ca3 N3 2.510(2) 1_554 ? Ca3 N2 2.543(2) 2_576 ? Ca3 N1 2.717(2) 1_564 ? Ca3 N3 2.725(2) 2_576 ? Ca3 Cr1 3.1148(6) 1_564 ? Ca3 Cr1 3.1298(6) 2_576 ? Ca3 Ca2 3.2322(6) 2_665 ? Ca3 Ca3 3.3102(10) 2_575 ? Ca3 Cr1 3.3468(6) 2_566 ? Ca3 Ca2 3.3979(7) 2_675 ? N1 Ca2 2.4261(19) 1_546 ? N1 Ca3 2.465(2) 2_666 ? N1 Ca2 2.584(2) 2_665 ? N1 Ca3 2.717(2) 1_546 ? N2 Ca2 2.533(2) 2_665 ? N2 Ca3 2.543(2) 2_576 ? N2 Ca2 2.615(2) 1_456 ? N2 Ca2 3.080(2) 1_556 ? N3 Cr1 1.878(2) 2_567 ? N3 Ca3 2.510(2) 1_556 ? N3 Ca2 2.518(2) 1_556 ? N3 Ca2 2.519(2) 2_666 ? N3 Ca3 2.725(2) 2_576 ? 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 Cr1 N1 115.26(10) . . ? N2 Cr1 N3 109.91(10) . 2_567 ? N1 Cr1 N3 107.52(10) . 2_567 ? N2 Cr1 N3 105.76(9) . . ? N1 Cr1 N3 117.80(10) . . ? N3 Cr1 N3 99.34(8) 2_567 . ? N2 Cr1 Cr1 118.20(7) . 2_567 ? N1 Cr1 Cr1 126.42(7) . 2_567 ? N3 Cr1 Cr1 50.11(6) 2_567 2_567 ? N3 Cr1 Cr1 49.23(7) . 2_567 ? N2 Cr1 Ca2 56.98(7) . 2_665 ? N1 Cr1 Ca2 58.64(7) . 2_665 ? N3 Cr1 Ca2 121.13(6) 2_567 2_665 ? N3 Cr1 Ca2 139.03(7) . 2_665 ? Cr1 Cr1 Ca2 169.71(3) 2_567 2_665 ? N2 Cr1 Ca2 74.28(8) . 1_556 ? N1 Cr1 Ca2 93.41(8) . 1_556 ? N3 Cr1 Ca2 153.09(6) 2_567 1_556 ? N3 Cr1 Ca2 55.00(7) . 1_556 ? Cr1 Cr1 Ca2 103.79(2) 2_567 1_556 ? Ca2 Cr1 Ca2 84.032(16) 2_665 1_556 ? N2 Cr1 Ca3 163.44(7) . 1_546 ? N1 Cr1 Ca3 60.45(7) . 1_546 ? N3 Cr1 Ca3 60.26(6) 2_567 1_546 ? N3 Cr1 Ca3 89.56(6) . 1_546 ? Cr1 Cr1 Ca3 67.248(18) 2_567 1_546 ? Ca2 Cr1 Ca3 114.715(17) 2_665 1_546 ? Ca2 Cr1 Ca3 120.841(17) 1_556 1_546 ? N2 Cr1 Ca2 56.78(8) . 1_456 ? N1 Cr1 Ca2 122.39(8) . 1_456 ? N3 Cr1 Ca2 53.69(6) 2_567 1_456 ? N3 Cr1 Ca2 118.85(7) . 1_456 ? Cr1 Cr1 Ca2 85.45(2) 2_567 1_456 ? Ca2 Cr1 Ca2 84.453(17) 2_665 1_456 ? Ca2 Cr1 Ca2 127.527(19) 1_556 1_456 ? Ca3 Cr1 Ca2 110.462(17) 1_546 1_456 ? N2 Cr1 Ca3 54.24(7) . 2_576 ? N1 Cr1 Ca3 162.76(7) . 2_576 ? N3 Cr1 Ca3 89.55(6) 2_567 2_576 ? N3 Cr1 Ca3 59.80(6) . 2_576 ? Cr1 Cr1 Ca3 66.601(17) 2_567 2_576 ? Ca2 Cr1 Ca3 110.691(17) 2_665 2_576 ? Ca2 Cr1 Ca3 71.108(16) 1_556 2_576 ? Ca3 Cr1 Ca3 133.850(15) 1_546 2_576 ? Ca2 Cr1 Ca3 65.801(14) 1_456 2_576 ? N2 Cr1 Ca3 101.94(7) . 2_566 ? N1 Cr1 Ca3 69.14(8) . 2_566 ? N3 Cr1 Ca3 47.89(6) 2_567 2_566 ? N3 Cr1 Ca3 143.28(7) . 2_566 ? Cr1 Cr1 Ca3 96.23(2) 2_567 2_566 ? Ca2 Cr1 Ca3 76.913(15) 2_665 2_566 ? Ca2 Cr1 Ca3 158.967(17) 1_556 2_566 ? Ca3 Cr1 Ca3 61.510(17) 1_546 2_566 ? Ca2 Cr1 Ca3 59.799(14) 1_456 2_566 ? Ca3 Cr1 Ca3 124.03(2) 2_576 2_566 ? N2 Cr1 Ca3 116.56(8) . 2_666 ? N1 Cr1 Ca3 40.28(7) . 2_666 ? N3 Cr1 Ca3 131.76(6) 2_567 2_666 ? N3 Cr1 Ca3 80.42(7) . 2_666 ? Cr1 Cr1 Ca3 112.44(2) 2_567 2_666 ? Ca2 Cr1 Ca3 77.278(15) 2_665 2_666 ? Ca2 Cr1 Ca3 58.294(14) 1_556 2_666 ? Ca3 Cr1 Ca3 71.508(16) 1_546 2_666 ? Ca2 Cr1 Ca3 160.265(16) 1_456 2_666 ? Ca3 Cr1 Ca3 127.889(19) 2_576 2_666 ? Ca3 Cr1 Ca3 108.047(16) 2_566 2_666 ? N1 Ca2 N3 87.65(7) 1_564 1_554 ? N1 Ca2 N3 106.12(7) 1_564 2_666 ? N3 Ca2 N3 75.51(8) 1_554 2_666 ? N1 Ca2 N2 153.16(7) 1_564 2_665 ? N3 Ca2 N2 118.16(7) 1_554 2_665 ? N3 Ca2 N2 88.60(7) 2_666 2_665 ? N1 Ca2 N1 89.46(7) 1_564 2_665 ? N3 Ca2 N1 128.85(7) 1_554 2_665 ? N3 Ca2 N1 152.40(7) 2_666 2_665 ? N2 Ca2 N1 69.06(6) 2_665 2_665 ? N1 Ca2 N2 90.64(7) 1_564 1_654 ? N3 Ca2 N2 143.13(7) 1_554 1_654 ? N3 Ca2 N2 69.64(7) 2_666 1_654 ? N2 Ca2 N2 73.27(8) 2_665 1_654 ? N1 Ca2 N2 87.94(7) 2_665 1_654 ? N1 Ca2 Cr1 121.85(5) 1_564 2_665 ? N3 Ca2 Cr1 134.22(5) 1_554 2_665 ? N3 Ca2 Cr1 120.36(5) 2_666 2_665 ? N2 Ca2 Cr1 34.27(5) 2_665 2_665 ? N1 Ca2 Cr1 34.95(4) 2_665 2_665 ? N2 Ca2 Cr1 76.17(5) 1_654 2_665 ? N1 Ca2 Cr1 113.44(6) 1_564 1_554 ? N3 Ca2 Cr1 38.25(5) 1_554 1_554 ? N3 Ca2 Cr1 95.22(5) 2_666 1_554 ? N2 Ca2 Cr1 86.68(5) 2_665 1_554 ? N1 Ca2 Cr1 99.29(5) 2_665 1_554 ? N2 Ca2 Cr1 154.74(4) 1_654 1_554 ? Cr1 Ca2 Cr1 95.968(16) 2_665 1_554 ? N1 Ca2 N2 100.38(7) 1_564 1_554 ? N3 Ca2 N2 60.87(6) 1_554 1_554 ? N3 Ca2 N2 127.33(6) 2_666 1_554 ? N2 Ca2 N2 87.38(7) 2_665 1_554 ? N1 Ca2 N2 69.56(6) 2_665 1_554 ? N2 Ca2 N2 154.63(9) 1_654 1_554 ? Cr1 Ca2 N2 78.61(4) 2_665 1_554 ? Cr1 Ca2 N2 32.13(4) 1_554 1_554 ? N1 Ca2 Cr1 102.86(6) 1_564 1_654 ? N3 Ca2 Cr1 112.20(5) 1_554 1_654 ? N3 Ca2 Cr1 36.94(5) 2_666 1_654 ? N2 Ca2 Cr1 75.37(5) 2_665 1_654 ? N1 Ca2 Cr1 118.19(5) 2_665 1_654 ? N2 Ca2 Cr1 32.98(4) 1_654 1_654 ? Cr1 Ca2 Cr1 95.547(17) 2_665 1_654 ? Cr1 Ca2 Cr1 127.528(18) 1_554 1_654 ? N2 Ca2 Cr1 155.46(4) 1_554 1_654 ? N1 Ca2 Ca3 154.84(5) 1_564 2_665 ? N3 Ca2 Ca3 79.32(5) 1_554 2_665 ? N3 Ca2 Ca3 49.88(5) 2_666 2_665 ? N2 Ca2 Ca3 48.11(5) 2_665 2_665 ? N1 Ca2 Ca3 115.48(5) 2_665 2_665 ? N2 Ca2 Ca3 87.17(4) 1_654 2_665 ? Cr1 Ca2 Ca3 81.895(15) 2_665 2_665 ? Cr1 Ca2 Ca3 67.828(15) 1_554 2_665 ? N2 Ca2 Ca3 92.00(4) 1_554 2_665 ? Cr1 Ca2 Ca3 63.500(13) 1_654 2_665 ? N1 Ca2 Ca3 46.47(5) 1_564 2_675 ? N3 Ca2 Ca3 111.15(5) 1_554 2_675 ? N3 Ca2 Ca3 74.21(5) 2_666 2_675 ? N2 Ca2 Ca3 121.14(5) 2_665 2_675 ? N1 Ca2 Ca3 102.99(5) 2_665 2_675 ? N2 Ca2 Ca3 47.89(4) 1_654 2_675 ? Cr1 Ca2 Ca3 114.480(19) 2_665 2_675 ? Cr1 Ca2 Ca3 149.159(19) 1_554 2_675 ? N2 Ca2 Ca3 146.79(4) 1_554 2_675 ? Cr1 Ca2 Ca3 57.156(14) 1_654 2_675 ? Ca3 Ca2 Ca3 119.24(2) 2_665 2_675 ? N2 Ca3 N1 83.29(7) . 2_666 ? N2 Ca3 N3 91.06(7) . 1_554 ? N1 Ca3 N3 111.76(7) 2_666 1_554 ? N2 Ca3 N2 84.65(7) . 2_576 ? N1 Ca3 N2 91.48(7) 2_666 2_576 ? N3 Ca3 N2 155.75(7) 1_554 2_576 ? N2 Ca3 N1 160.73(7) . 1_564 ? N1 Ca3 N1 82.84(7) 2_666 1_564 ? N3 Ca3 N1 81.76(6) 1_554 1_564 ? N2 Ca3 N1 109.01(6) 2_576 1_564 ? N2 Ca3 N3 134.44(7) . 2_576 ? N1 Ca3 N3 129.07(6) 2_666 2_576 ? N3 Ca3 N3 101.67(6) 1_554 2_576 ? N2 Ca3 N3 66.09(6) 2_576 2_576 ? N1 Ca3 N3 64.77(6) 1_564 2_576 ? N2 Ca3 Cr1 162.42(5) . 1_564 ? N1 Ca3 Cr1 96.07(5) 2_666 1_564 ? N3 Ca3 Cr1 105.36(5) 1_554 1_564 ? N2 Ca3 Cr1 77.80(5) 2_576 1_564 ? N1 Ca3 Cr1 33.72(4) 1_564 1_564 ? N3 Ca3 Cr1 36.77(5) 2_576 1_564 ? N2 Ca3 Cr1 116.66(5) . 2_576 ? N1 Ca3 Cr1 101.81(5) 2_666 2_576 ? N3 Ca3 Cr1 138.78(5) 1_554 2_576 ? N2 Ca3 Cr1 32.88(5) 2_576 2_576 ? N1 Ca3 Cr1 79.36(4) 1_564 2_576 ? N3 Ca3 Cr1 37.13(4) 2_576 2_576 ? Cr1 Ca3 Cr1 46.151(14) 1_564 2_576 ? N2 Ca3 Ca2 50.76(5) . 2_665 ? N1 Ca3 Ca2 77.43(5) 2_666 2_665 ? N3 Ca3 Ca2 50.13(5) 1_554 2_665 ? N2 Ca3 Ca2 134.70(5) 2_576 2_665 ? N1 Ca3 Ca2 112.82(4) 1_564 2_665 ? N3 Ca3 Ca2 150.12(5) 2_576 2_665 ? Cr1 Ca3 Ca2 146.31(2) 1_564 2_665 ? Cr1 Ca3 Ca2 167.40(2) 2_576 2_665 ? N2 Ca3 Ca3 126.18(6) . 2_575 ? N1 Ca3 Ca3 143.12(6) 2_666 2_575 ? N3 Ca3 Ca3 53.72(5) 1_554 2_575 ? N2 Ca3 Ca3 110.95(5) 2_576 2_575 ? N1 Ca3 Ca3 62.65(5) 1_564 2_575 ? N3 Ca3 Ca3 47.94(4) 2_576 2_575 ? Cr1 Ca3 Ca3 62.699(16) 1_564 2_575 ? Cr1 Ca3 Ca3 85.065(18) 2_576 2_575 ? Ca2 Ca3 Ca3 103.17(2) 2_665 2_575 ? N2 Ca3 Cr1 72.34(5) . 2_566 ? N1 Ca3 Cr1 133.84(5) 2_666 2_566 ? N3 Ca3 Cr1 33.73(5) 1_554 2_566 ? N2 Ca3 Cr1 123.39(5) 2_576 2_566 ? N1 Ca3 Cr1 108.64(5) 1_564 2_566 ? N3 Ca3 Cr1 94.76(5) 2_576 2_566 ? Cr1 Ca3 Cr1 118.491(17) 1_564 2_566 ? Cr1 Ca3 Cr1 124.03(2) 2_576 2_566 ? Ca2 Ca3 Cr1 56.701(14) 2_665 2_566 ? Ca3 Ca3 Cr1 55.791(15) 2_575 2_566 ? N2 Ca3 Ca2 96.33(5) . 2_675 ? N1 Ca3 Ca2 45.53(5) 2_666 2_675 ? N3 Ca3 Ca2 154.45(5) 1_554 2_675 ? N2 Ca3 Ca2 49.71(5) 2_576 2_675 ? N1 Ca3 Ca2 83.34(5) 1_564 2_675 ? N3 Ca3 Ca2 90.50(4) 2_576 2_675 ? Cr1 Ca3 Ca2 71.548(15) 1_564 2_675 ? Cr1 Ca3 Ca2 57.043(14) 2_576 2_675 ? Ca2 Ca3 Ca2 119.24(2) 2_665 2_675 ? Ca3 Ca3 Ca2 133.73(2) 2_575 2_675 ? Cr1 Ca3 Ca2 168.02(2) 2_566 2_675 ? Cr1 N1 Ca2 158.99(13) . 1_546 ? Cr1 N1 Ca3 112.67(10) . 2_666 ? Ca2 N1 Ca3 88.00(7) 1_546 2_666 ? Cr1 N1 Ca2 86.41(8) . 2_665 ? Ca2 N1 Ca2 90.54(7) 1_546 2_665 ? Ca3 N1 Ca2 108.61(8) 2_666 2_665 ? Cr1 N1 Ca3 85.83(8) . 1_546 ? Ca2 N1 Ca3 87.95(6) 1_546 1_546 ? Ca3 N1 Ca3 97.16(7) 2_666 1_546 ? Ca2 N1 Ca3 154.12(10) 2_665 1_546 ? Cr1 N2 Ca3 164.76(13) . . ? Cr1 N2 Ca2 88.75(8) . 2_665 ? Ca3 N2 Ca2 81.14(7) . 2_665 ? Cr1 N2 Ca3 92.88(9) . 2_576 ? Ca3 N2 Ca3 95.35(7) . 2_576 ? Ca2 N2 Ca3 170.73(10) 2_665 2_576 ? Cr1 N2 Ca2 90.24(9) . 1_456 ? Ca3 N2 Ca2 103.53(8) . 1_456 ? Ca2 N2 Ca2 106.73(7) 2_665 1_456 ? Ca3 N2 Ca2 82.40(7) 2_576 1_456 ? Cr1 N2 Ca2 73.59(7) . 1_556 ? Ca3 N2 Ca2 95.39(7) . 1_556 ? Ca2 N2 Ca2 92.62(7) 2_665 1_556 ? Ca3 N2 Ca2 79.12(6) 2_576 1_556 ? Ca2 N2 Ca2 154.64(9) 1_456 1_556 ? Cr1 N3 Cr1 80.66(8) 2_567 . ? Cr1 N3 Ca3 98.38(9) 2_567 1_556 ? Cr1 N3 Ca3 161.34(11) . 1_556 ? Cr1 N3 Ca2 164.61(11) 2_567 1_556 ? Cr1 N3 Ca2 86.75(8) . 1_556 ? Ca3 N3 Ca2 90.71(7) 1_556 1_556 ? Cr1 N3 Ca2 89.37(8) 2_567 2_666 ? Cr1 N3 Ca2 118.53(9) . 2_666 ? Ca3 N3 Ca2 79.99(6) 1_556 2_666 ? Ca2 N3 Ca2 104.49(8) 1_556 2_666 ? Cr1 N3 Ca3 82.97(8) 2_567 2_576 ? Cr1 N3 Ca3 83.07(7) . 2_576 ? Ca3 N3 Ca3 78.33(6) 1_556 2_576 ? Ca2 N3 Ca3 86.78(6) 1_556 2_576 ? Ca2 N3 Ca3 155.66(9) 2_666 2_576 ? _diffrn_measured_fraction_theta_max 0.730 _diffrn_reflns_theta_full 37.10 _diffrn_measured_fraction_theta_full 0.730 _refine_diff_density_max 0.754 _refine_diff_density_min -1.187 _refine_diff_density_rms 0.223 #===END data_Sr4Cr2N6 _database_code_CSD 204379 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cr N3 Sr2' _chemical_formula_weight 269.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 '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' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.7183(18) _cell_length_b 5.9536(19) _cell_length_c 6.659(2) _cell_angle_alpha 72.718(8) _cell_angle_beta 68.022(8) _cell_angle_gamma 64.436(7) _cell_volume 187.13(10) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'distorted octahedron' _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.779 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 242 _exptl_absorpt_coefficient_mu 31.035 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.0715 _exptl_absorpt_correction_T_max 0.1474 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2350 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 37.78 _reflns_number_total 1172 _reflns_number_gt 1033 _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 F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.1134P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.147(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1172 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0872 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _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 Sr1 Sr 0.34312(9) 0.05436(8) 0.80488(7) 0.00295(15) Uani 1 1 d . . . Sr2 Sr 0.08398(9) -0.31584(8) 0.67076(7) 0.00215(15) Uani 1 1 d . . . Cr1 Cr 0.35986(16) -0.44182(14) 1.18368(12) 0.00099(18) Uiso 1 1 d . . . N1 N 0.1290(9) -0.1432(8) 1.2391(7) 0.0048(7) Uiso 1 1 d . . . N2 N 0.3090(8) 0.4133(8) 0.9924(6) 0.0034(7) Uiso 1 1 d . . . N3 N 0.3997(8) 0.3369(7) 0.4122(6) 0.0034(7) Uiso 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 Sr1 0.0050(2) 0.0014(2) 0.0040(2) 0.00003(13) -0.00278(16) -0.00160(17) Sr2 0.0023(2) 0.0016(2) 0.0036(2) -0.00010(13) -0.00175(15) -0.00098(16) _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 Sr1 N1 2.631(5) 2_557 ? Sr1 N3 2.645(4) . ? Sr1 N3 2.670(4) 2_656 ? Sr1 N2 2.685(4) . ? Sr1 N1 2.796(4) . ? Sr1 N2 2.920(4) 2_657 ? Sr1 N1 3.178(5) 2_657 ? Sr1 Cr1 3.2569(11) . ? Sr1 Cr1 3.2827(14) 2_647 ? Sr1 Sr2 3.3553(12) 1_565 ? Sr1 Cr1 3.4343(12) 2_657 ? Sr1 Sr1 3.4465(12) 2_657 ? Sr2 N1 2.620(5) 2_557 ? Sr2 N2 2.645(4) 2_557 ? Sr2 N2 2.658(4) 1_545 ? Sr2 N3 2.658(4) 1_545 ? Sr2 N1 2.703(4) 1_554 ? Sr2 N3 2.745(4) 2_656 ? Sr2 N3 3.075(4) 2_556 ? Sr2 Cr1 3.1545(12) 2_547 ? Sr2 Cr1 3.1883(13) 1_554 ? Sr2 Cr1 3.2637(13) 2_647 ? Sr2 Sr1 3.3553(12) 1_545 ? Cr1 N3 1.706(4) 1_546 ? Cr1 N1 1.744(4) . ? Cr1 N2 1.867(4) 2_657 ? Cr1 N2 1.897(4) 1_545 ? Cr1 Cr1 2.4792(17) 2_647 ? Cr1 Sr2 3.1545(12) 2_547 ? Cr1 Sr2 3.1883(13) 1_556 ? Cr1 Sr2 3.2637(13) 2_647 ? Cr1 Sr1 3.2827(14) 2_647 ? Cr1 Sr1 3.4342(12) 2_657 ? Cr1 Sr1 3.6550(14) 2_557 ? N1 Sr2 2.620(5) 2_557 ? N1 Sr1 2.631(5) 2_557 ? N1 Sr2 2.703(4) 1_556 ? N1 Sr1 3.178(5) 2_657 ? N2 Cr1 1.867(4) 2_657 ? N2 Cr1 1.897(4) 1_565 ? N2 Sr2 2.645(4) 2_557 ? N2 Sr2 2.658(4) 1_565 ? N2 Sr1 2.920(4) 2_657 ? N3 Cr1 1.706(4) 1_564 ? N3 Sr2 2.658(4) 1_565 ? N3 Sr1 2.671(4) 2_656 ? N3 Sr2 2.745(4) 2_656 ? N3 Sr2 3.075(4) 2_556 ? 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 N1 Sr1 N3 82.20(13) 2_557 . ? N1 Sr1 N3 93.70(13) 2_557 2_656 ? N3 Sr1 N3 85.52(13) . 2_656 ? N1 Sr1 N2 110.50(13) 2_557 . ? N3 Sr1 N2 92.18(12) . . ? N3 Sr1 N2 155.18(13) 2_656 . ? N1 Sr1 N1 84.56(14) 2_557 . ? N3 Sr1 N1 163.29(13) . . ? N3 Sr1 N1 105.52(13) 2_656 . ? N2 Sr1 N1 82.94(13) . . ? N1 Sr1 N2 127.41(13) 2_557 2_657 ? N3 Sr1 N2 134.98(12) . 2_657 ? N3 Sr1 N2 62.32(12) 2_656 2_657 ? N2 Sr1 N2 104.25(11) . 2_657 ? N1 Sr1 N2 61.67(12) . 2_657 ? N1 Sr1 N1 159.63(17) 2_557 2_657 ? N3 Sr1 N1 80.75(12) . 2_657 ? N3 Sr1 N1 96.00(13) 2_656 2_657 ? N2 Sr1 N1 59.30(12) . 2_657 ? N1 Sr1 N1 109.86(10) . 2_657 ? N2 Sr1 N1 72.92(11) 2_657 2_657 ? N1 Sr1 Cr1 96.71(9) 2_557 . ? N3 Sr1 Cr1 160.31(9) . . ? N3 Sr1 Cr1 74.90(9) 2_656 . ? N2 Sr1 Cr1 106.47(9) . . ? N1 Sr1 Cr1 32.36(9) . . ? N2 Sr1 Cr1 34.65(8) 2_657 . ? N1 Sr1 Cr1 103.10(8) 2_657 . ? N1 Sr1 Cr1 102.26(10) 2_557 2_647 ? N3 Sr1 Cr1 116.27(9) . 2_647 ? N3 Sr1 Cr1 31.20(8) 2_656 2_647 ? N2 Sr1 Cr1 139.21(9) . 2_647 ? N1 Sr1 Cr1 76.53(9) . 2_647 ? N2 Sr1 Cr1 34.99(9) 2_657 2_647 ? N1 Sr1 Cr1 95.26(8) 2_657 2_647 ? Cr1 Sr1 Cr1 44.55(3) . 2_647 ? N1 Sr1 Sr2 76.00(10) 2_557 1_565 ? N3 Sr1 Sr2 50.92(9) . 1_565 ? N3 Sr1 Sr2 135.92(8) 2_656 1_565 ? N2 Sr1 Sr2 50.73(9) . 1_565 ? N1 Sr1 Sr2 115.70(9) . 1_565 ? N2 Sr1 Sr2 153.45(9) 2_657 1_565 ? N1 Sr1 Sr2 84.60(8) 2_657 1_565 ? Cr1 Sr1 Sr2 147.97(2) . 1_565 ? Cr1 Sr1 Sr2 167.10(2) 2_647 1_565 ? N1 Sr1 Cr1 132.81(10) 2_557 2_657 ? N3 Sr1 Cr1 74.81(10) . 2_657 ? N3 Sr1 Cr1 124.17(9) 2_656 2_657 ? N2 Sr1 Cr1 32.71(9) . 2_657 ? N1 Sr1 Cr1 107.55(10) . 2_657 ? N2 Sr1 Cr1 97.02(9) 2_657 2_657 ? N1 Sr1 Cr1 30.26(8) 2_657 2_657 ? Cr1 Sr1 Cr1 118.06(3) . 2_657 ? Cr1 Sr1 Cr1 124.82(3) 2_647 2_657 ? Sr2 Sr1 Cr1 57.45(3) 1_565 2_657 ? N1 Sr1 Sr1 141.96(9) 2_557 2_657 ? N3 Sr1 Sr1 128.95(10) . 2_657 ? N3 Sr1 Sr1 108.27(9) 2_656 2_657 ? N2 Sr1 Sr1 55.22(9) . 2_657 ? N1 Sr1 Sr1 60.14(10) . 2_657 ? N2 Sr1 Sr1 49.03(9) 2_657 2_657 ? N1 Sr1 Sr1 49.72(8) 2_657 2_657 ? Cr1 Sr1 Sr1 61.56(2) . 2_657 ? Cr1 Sr1 Sr1 84.01(2) 2_647 2_657 ? Sr2 Sr1 Sr1 105.36(2) 1_565 2_657 ? Cr1 Sr1 Sr1 56.50(2) 2_657 2_657 ? N1 Sr2 N2 87.17(13) 2_557 2_557 ? N1 Sr2 N2 102.94(14) 2_557 1_545 ? N2 Sr2 N2 74.11(15) 2_557 1_545 ? N1 Sr2 N3 153.66(12) 2_557 1_545 ? N2 Sr2 N3 117.85(13) 2_557 1_545 ? N2 Sr2 N3 92.50(13) 1_545 1_545 ? N1 Sr2 N1 92.01(13) 2_557 1_554 ? N2 Sr2 N1 132.94(13) 2_557 1_554 ? N2 Sr2 N1 150.28(13) 1_545 1_554 ? N3 Sr2 N1 65.39(12) 1_545 1_554 ? N1 Sr2 N3 92.22(13) 2_557 2_656 ? N2 Sr2 N3 138.79(12) 2_557 2_656 ? N2 Sr2 N3 65.90(12) 1_545 2_656 ? N3 Sr2 N3 74.60(15) 1_545 2_656 ? N1 Sr2 N3 88.27(12) 1_554 2_656 ? N1 Sr2 N3 99.58(13) 2_557 2_556 ? N2 Sr2 N3 60.39(12) 2_557 2_556 ? N2 Sr2 N3 127.57(12) 1_545 2_556 ? N3 Sr2 N3 87.21(12) 1_545 2_556 ? N1 Sr2 N3 73.46(12) 1_554 2_556 ? N3 Sr2 N3 158.46(16) 2_656 2_556 ? N1 Sr2 Cr1 111.18(10) 2_557 2_547 ? N2 Sr2 Cr1 36.87(10) 2_557 2_547 ? N2 Sr2 Cr1 95.81(9) 1_545 2_547 ? N3 Sr2 Cr1 87.92(9) 1_545 2_547 ? N1 Sr2 Cr1 102.59(10) 1_554 2_547 ? N3 Sr2 Cr1 153.51(9) 2_656 2_547 ? N3 Sr2 Cr1 31.76(7) 2_556 2_547 ? N1 Sr2 Cr1 123.38(9) 2_557 1_554 ? N2 Sr2 Cr1 134.78(10) 2_557 1_554 ? N2 Sr2 Cr1 121.62(10) 1_545 1_554 ? N3 Sr2 Cr1 32.35(8) 1_545 1_554 ? N1 Sr2 Cr1 33.15(9) 1_554 1_554 ? N3 Sr2 Cr1 77.89(9) 2_656 1_554 ? N3 Sr2 Cr1 80.57(8) 2_556 1_554 ? Cr1 Sr2 Cr1 98.00(2) 2_547 1_554 ? N1 Sr2 Cr1 103.00(10) 2_557 2_647 ? N2 Sr2 Cr1 108.97(9) 2_557 2_647 ? N2 Sr2 Cr1 34.90(9) 1_545 2_647 ? N3 Sr2 Cr1 77.73(9) 1_545 2_647 ? N1 Sr2 Cr1 116.96(10) 1_554 2_647 ? N3 Sr2 Cr1 31.51(8) 2_656 2_647 ? N3 Sr2 Cr1 154.54(8) 2_556 2_647 ? Cr1 Sr2 Cr1 125.98(3) 2_547 2_647 ? Cr1 Sr2 Cr1 96.46(3) 1_554 2_647 ? N1 Sr2 Sr1 152.73(9) 2_557 1_545 ? N2 Sr2 Sr1 77.28(9) 2_557 1_545 ? N2 Sr2 Sr1 51.46(9) 1_545 1_545 ? N3 Sr2 Sr1 50.58(8) 1_545 1_545 ? N1 Sr2 Sr1 115.01(10) 1_554 1_545 ? N3 Sr2 Sr1 85.28(8) 2_656 1_545 ? N3 Sr2 Sr1 92.08(8) 2_556 1_545 ? Cr1 Sr2 Sr1 68.23(3) 2_547 1_545 ? Cr1 Sr2 Sr1 82.68(2) 1_554 1_545 ? Cr1 Sr2 Sr1 62.492(19) 2_647 1_545 ? N1 Sr2 Sr1 47.12(10) 2_557 . ? N2 Sr2 Sr1 110.43(10) 2_557 . ? N2 Sr2 Sr1 71.31(9) 1_545 . ? N3 Sr2 Sr1 122.04(10) 1_545 . ? N1 Sr2 Sr1 102.74(10) 1_554 . ? N3 Sr2 Sr1 47.70(9) 2_656 . ? N3 Sr2 Sr1 146.69(8) 2_556 . ? Cr1 Sr2 Sr1 146.95(2) 2_547 . ? Cr1 Sr2 Sr1 114.77(2) 1_554 . ? Cr1 Sr2 Sr1 57.08(2) 2_647 . ? Sr1 Sr2 Sr1 118.20(3) 1_545 . ? N3 Cr1 N1 114.2(2) 1_546 . ? N3 Cr1 N2 110.61(19) 1_546 2_657 ? N1 Cr1 N2 108.53(19) . 2_657 ? N3 Cr1 N2 107.13(19) 1_546 1_545 ? N1 Cr1 N2 117.6(2) . 1_545 ? N2 Cr1 N2 97.60(18) 2_657 1_545 ? N3 Cr1 Cr1 119.37(15) 1_546 2_647 ? N1 Cr1 Cr1 126.39(14) . 2_647 ? N2 Cr1 Cr1 49.31(14) 2_657 2_647 ? N2 Cr1 Cr1 48.29(13) 1_545 2_647 ? N3 Cr1 Sr2 71.56(15) 1_546 2_547 ? N1 Cr1 Sr2 94.78(15) . 2_547 ? N2 Cr1 Sr2 151.98(14) 2_657 2_547 ? N2 Cr1 Sr2 56.80(12) 1_545 2_547 ? Cr1 Cr1 Sr2 104.24(5) 2_647 2_547 ? N3 Cr1 Sr2 56.46(14) 1_546 1_556 ? N1 Cr1 Sr2 57.94(14) . 1_556 ? N2 Cr1 Sr2 123.35(14) 2_657 1_556 ? N2 Cr1 Sr2 138.68(13) 1_545 1_556 ? Cr1 Cr1 Sr2 171.34(5) 2_647 1_556 ? Sr2 Cr1 Sr2 82.00(2) 2_547 1_556 ? N3 Cr1 Sr1 164.41(15) 1_546 . ? N1 Cr1 Sr1 59.10(14) . . ? N2 Cr1 Sr1 62.77(12) 2_657 . ? N2 Cr1 Sr1 88.09(12) 1_545 . ? Cr1 Cr1 Sr1 68.27(4) 2_647 . ? Sr2 Cr1 Sr1 121.36(3) 2_547 . ? Sr2 Cr1 Sr1 113.85(3) 1_556 . ? N3 Cr1 Sr2 57.25(15) 1_546 2_647 ? N1 Cr1 Sr2 119.82(16) . 2_647 ? N2 Cr1 Sr2 54.51(12) 2_657 2_647 ? N2 Cr1 Sr2 121.58(13) 1_545 2_647 ? Cr1 Cr1 Sr2 87.90(4) 2_647 2_647 ? Sr2 Cr1 Sr2 125.98(3) 2_547 2_647 ? Sr2 Cr1 Sr2 83.54(3) 1_556 2_647 ? Sr1 Cr1 Sr2 112.12(3) . 2_647 ? N3 Cr1 Sr1 54.18(14) 1_546 2_647 ? N1 Cr1 Sr1 163.24(14) . 2_647 ? N2 Cr1 Sr1 87.80(13) 2_657 2_647 ? N2 Cr1 Sr1 62.01(12) 1_545 2_647 ? Cr1 Cr1 Sr1 67.17(4) 2_647 2_647 ? Sr2 Cr1 Sr1 70.70(3) 2_547 2_647 ? Sr2 Cr1 Sr1 110.21(3) 1_556 2_647 ? Sr1 Cr1 Sr1 135.45(3) . 2_647 ? Sr2 Cr1 Sr1 66.34(2) 2_647 2_647 ? N3 Cr1 Sr1 102.69(15) 1_546 2_657 ? N1 Cr1 Sr1 66.71(15) . 2_657 ? N2 Cr1 Sr1 50.99(14) 2_657 2_657 ? N2 Cr1 Sr1 143.16(12) 1_545 2_657 ? Cr1 Cr1 Sr1 97.94(4) 2_647 2_657 ? Sr2 Cr1 Sr1 157.02(3) 2_547 2_657 ? Sr2 Cr1 Sr1 76.62(2) 1_556 2_657 ? Sr1 Cr1 Sr1 61.94(3) . 2_657 ? Sr2 Cr1 Sr1 60.06(3) 2_647 2_657 ? Sr1 Cr1 Sr1 124.82(3) 2_647 2_657 ? N3 Cr1 Sr1 114.61(14) 1_546 2_557 ? N1 Cr1 Sr1 41.97(15) . 2_557 ? N2 Cr1 Sr1 133.54(12) 2_657 2_557 ? N2 Cr1 Sr1 79.15(13) 1_545 2_557 ? Cr1 Cr1 Sr1 112.01(4) 2_647 2_557 ? Sr2 Cr1 Sr1 58.49(3) 2_547 2_557 ? Sr2 Cr1 Sr1 76.29(2) 1_556 2_557 ? Sr1 Cr1 Sr1 70.79(2) . 2_557 ? Sr2 Cr1 Sr1 158.60(3) 2_647 2_557 ? Sr1 Cr1 Sr1 127.56(3) 2_647 2_557 ? Sr1 Cr1 Sr1 107.49(3) 2_657 2_557 ? Cr1 N1 Sr2 162.2(2) . 2_557 ? Cr1 N1 Sr1 111.7(2) . 2_557 ? Sr2 N1 Sr1 86.01(13) 2_557 2_557 ? Cr1 N1 Sr2 88.91(16) . 1_556 ? Sr2 N1 Sr2 87.99(13) 2_557 1_556 ? Sr1 N1 Sr2 105.38(14) 2_557 1_556 ? Cr1 N1 Sr1 88.55(16) . . ? Sr2 N1 Sr1 87.90(13) 2_557 . ? Sr1 N1 Sr1 95.44(14) 2_557 . ? Sr2 N1 Sr1 158.43(19) 1_556 . ? Cr1 N1 Sr1 83.02(16) . 2_657 ? Sr2 N1 Sr1 79.33(12) 2_557 2_657 ? Sr1 N1 Sr1 159.62(17) 2_557 2_657 ? Sr2 N1 Sr1 88.29(13) 1_556 2_657 ? Sr1 N1 Sr1 70.14(10) . 2_657 ? Cr1 N2 Cr1 82.40(18) 2_657 1_565 ? Cr1 N2 Sr2 163.3(2) 2_657 2_557 ? Cr1 N2 Sr2 86.33(15) 1_565 2_557 ? Cr1 N2 Sr2 90.59(15) 2_657 1_565 ? Cr1 N2 Sr2 123.38(19) 1_565 1_565 ? Sr2 N2 Sr2 105.89(15) 2_557 1_565 ? Cr1 N2 Sr1 96.29(17) 2_657 . ? Cr1 N2 Sr1 158.7(2) 1_565 . ? Sr2 N2 Sr1 89.76(13) 2_557 . ? Sr2 N2 Sr1 77.81(12) 1_565 . ? Cr1 N2 Sr1 82.58(14) 2_657 2_657 ? Cr1 N2 Sr1 83.00(14) 1_565 2_657 ? Sr2 N2 Sr1 83.89(11) 2_557 2_657 ? Sr2 N2 Sr1 151.74(17) 1_565 2_657 ? Sr1 N2 Sr1 75.75(11) . 2_657 ? Cr1 N3 Sr1 166.8(2) 1_564 . ? Cr1 N3 Sr2 91.19(16) 1_564 1_565 ? Sr1 N3 Sr2 78.50(11) . 1_565 ? Cr1 N3 Sr1 94.62(17) 1_564 2_656 ? Sr1 N3 Sr1 94.48(13) . 2_656 ? Sr2 N3 Sr1 169.87(18) 1_565 2_656 ? Cr1 N3 Sr2 91.24(17) 1_564 2_656 ? Sr1 N3 Sr2 99.35(13) . 2_656 ? Sr2 N3 Sr2 105.40(15) 1_565 2_656 ? Sr1 N3 Sr2 82.80(11) 2_656 2_656 ? Cr1 N3 Sr2 76.69(15) 1_564 2_556 ? Sr1 N3 Sr2 95.45(13) . 2_556 ? Sr2 N3 Sr2 92.79(12) 1_565 2_556 ? Sr1 N3 Sr2 80.52(11) 2_656 2_556 ? Sr2 N3 Sr2 158.46(16) 2_656 2_556 ? _diffrn_measured_fraction_theta_max 0.583 _diffrn_reflns_theta_full 37.78 _diffrn_measured_fraction_theta_full 0.583 _refine_diff_density_max 2.151 _refine_diff_density_min -1.442 _refine_diff_density_rms 0.360