data_[PCl2N]3_[HGaCl4] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cl6 H N3 P3, Cl4 Ga' _chemical_formula_sum 'Cl10 Ga H N3 P3' _chemical_formula_weight 560.17 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.723(5) _cell_length_b 10.263(4) _cell_length_c 13.981(6) _cell_angle_alpha 90.00 _cell_angle_beta 108.603(6) _cell_angle_gamma 90.00 _cell_volume 1730.2(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3521 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 27.52 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 3.391 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4396 _exptl_absorpt_correction_T_max 0.8224 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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_reflns_number 13033 _diffrn_reflns_av_R_equivalents 0.0648 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 26.30 _reflns_number_total 3500 _reflns_number_gt 2615 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0388P)^2^+0.0000P] 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 3500 _refine_ls_number_parameters 158 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0830 _refine_ls_wR_factor_gt 0.0815 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.939 _refine_ls_shift/su_max 0.001 _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 Ga1 Ga 0.71912(3) 0.69046(4) 0.91128(3) 0.02279(12) Uani 1 1 d . . . Cl1 Cl -0.06032(8) 0.49332(9) 0.76263(8) 0.0347(3) Uani 1 1 d . . . Cl2 Cl -0.04686(8) 0.73726(10) 0.63936(7) 0.0343(3) Uani 1 1 d . . . Cl3 Cl 0.13933(8) 0.78397(11) 1.07436(8) 0.0382(3) Uani 1 1 d . . . Cl4 Cl 0.13027(9) 0.99324(9) 0.91256(9) 0.0423(3) Uani 1 1 d . . . Cl5 Cl 0.37117(7) 0.51936(9) 0.89281(8) 0.0327(2) Uani 1 1 d . . . Cl6 Cl 0.33917(7) 0.76394(9) 0.75494(7) 0.0284(2) Uani 1 1 d . . . Cl7 Cl 0.79483(7) 0.83156(9) 0.83335(8) 0.0294(2) Uani 1 1 d . . . Cl8 Cl 0.60856(9) 0.56887(11) 0.79734(9) 0.0484(3) Uani 1 1 d . . . Cl9 Cl 0.62757(8) 0.79736(9) 0.99165(8) 0.0324(2) Uani 1 1 d . . . Cl10 Cl 0.85738(9) 0.58158(11) 1.01042(9) 0.0495(3) Uani 1 1 d . . . P1 P 0.03549(7) 0.64228(9) 0.76249(7) 0.0200(2) Uani 1 1 d . . . P2 P 0.14667(8) 0.80424(9) 0.93740(7) 0.0232(2) Uani 1 1 d . . . P3 P 0.26655(7) 0.66259(9) 0.83638(7) 0.0207(2) Uani 1 1 d . . . N1 N 0.0359(2) 0.7347(3) 0.8594(2) 0.0236(7) Uani 1 1 d . . . H1 H -0.023(3) 0.761(4) 0.857(3) 0.026(11) Uiso 1 1 d . . . N2 N 0.2560(2) 0.7501(3) 0.9259(2) 0.0260(7) Uani 1 1 d . . . N3 N 0.1545(2) 0.6037(3) 0.7645(2) 0.0217(7) 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 Ga1 0.0131(2) 0.0272(2) 0.0281(3) 0.00294(18) 0.00660(18) 0.00178(17) Cl1 0.0212(5) 0.0329(5) 0.0488(7) -0.0073(5) 0.0095(5) -0.0124(4) Cl2 0.0158(5) 0.0560(7) 0.0271(5) 0.0094(5) 0.0014(4) 0.0087(5) Cl3 0.0272(6) 0.0617(7) 0.0250(6) -0.0045(5) 0.0072(4) -0.0011(5) Cl4 0.0414(7) 0.0282(6) 0.0517(7) -0.0064(5) 0.0069(6) -0.0043(5) Cl5 0.0147(5) 0.0371(6) 0.0444(6) 0.0144(5) 0.0068(4) 0.0092(4) Cl6 0.0203(5) 0.0294(5) 0.0361(6) 0.0052(4) 0.0098(4) -0.0019(4) Cl7 0.0160(5) 0.0337(5) 0.0404(6) 0.0127(4) 0.0117(4) 0.0075(4) Cl8 0.0340(6) 0.0553(7) 0.0608(8) -0.0293(6) 0.0221(6) -0.0179(5) Cl9 0.0261(5) 0.0394(6) 0.0354(6) -0.0042(5) 0.0152(5) 0.0003(4) Cl10 0.0274(6) 0.0640(8) 0.0600(8) 0.0367(6) 0.0179(6) 0.0203(5) P1 0.0085(5) 0.0245(5) 0.0242(5) -0.0017(4) 0.0012(4) -0.0015(4) P2 0.0129(5) 0.0303(5) 0.0231(5) -0.0042(4) 0.0009(4) -0.0015(4) P3 0.0086(5) 0.0254(5) 0.0253(6) 0.0016(4) 0.0015(4) 0.0008(4) N1 0.0040(15) 0.0344(19) 0.0287(19) -0.0076(14) 0.0001(14) -0.0005(14) N2 0.0096(15) 0.0405(19) 0.0238(18) -0.0074(14) -0.0006(13) -0.0030(14) N3 0.0087(15) 0.0262(17) 0.0269(18) -0.0057(13) 0.0010(13) 0.0013(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 Ga1 Cl8 2.1549(13) . ? Ga1 Cl9 2.1582(11) . ? Ga1 Cl10 2.1700(12) . ? Ga1 Cl7 2.2095(11) . ? Cl1 P1 1.9556(14) . ? Cl2 P1 1.9649(14) . ? Cl3 P2 1.9577(16) . ? Cl4 P2 1.9698(16) . ? Cl5 P3 1.9710(13) . ? Cl6 P3 1.9756(14) . ? P1 N3 1.556(3) . ? P1 N1 1.652(3) . ? P2 N2 1.554(3) . ? P2 N1 1.644(3) . ? P3 N3 1.580(3) . ? P3 N2 1.580(3) . ? 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 Cl8 Ga1 Cl9 110.23(5) . . ? Cl8 Ga1 Cl10 112.27(6) . . ? Cl9 Ga1 Cl10 113.04(5) . . ? Cl8 Ga1 Cl7 107.43(5) . . ? Cl9 Ga1 Cl7 108.43(5) . . ? Cl10 Ga1 Cl7 105.09(5) . . ? N3 P1 N1 112.50(16) . . ? N3 P1 Cl1 113.83(12) . . ? N1 P1 Cl1 106.67(12) . . ? N3 P1 Cl2 112.69(12) . . ? N1 P1 Cl2 107.16(13) . . ? Cl1 P1 Cl2 103.32(6) . . ? N2 P2 N1 112.47(17) . . ? N2 P2 Cl3 112.76(13) . . ? N1 P2 Cl3 107.73(13) . . ? N2 P2 Cl4 112.47(13) . . ? N1 P2 Cl4 106.88(13) . . ? Cl3 P2 Cl4 103.99(6) . . ? N3 P3 N2 115.73(15) . . ? N3 P3 Cl5 109.06(12) . . ? N2 P3 Cl5 108.88(13) . . ? N3 P3 Cl6 109.14(12) . . ? N2 P3 Cl6 109.32(13) . . ? Cl5 P3 Cl6 104.07(6) . . ? P2 N1 P1 124.83(19) . . ? P2 N2 P3 126.2(2) . . ? P1 N3 P3 126.10(19) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 Cl7 0.78(4) 2.35(4) 3.134(3) 174(4) 1_455 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.813 _refine_diff_density_min -1.088 _refine_diff_density_rms 0.133