data_14 _audit_creation_method SHELXL-97 _chemical_name_systematic ; '2(N,N'-dimethyl-2,2'-H2bipy)(Bi2Cl10).2H2O' ; _chemical_name_common '2(N,N'-dimethyl-2,2'-H2bipy)(Bi2Cl10).2H2O' _chemical_melting_point 'not measured' _chemical_formula_moiety 'C24 H36 Bi2 Cl10 N4 O2' _chemical_formula_sum 'C24 H36 Bi2 Cl10 N4 O2' _chemical_formula_weight 1185.03 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' 'Bi' 'Bi' -4.1077 10.2566 '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' 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 9.4841(15) _cell_length_b 15.777(2) _cell_length_c 12.832(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.738(4) _cell_angle_gamma 90.00 _cell_volume 1856.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6098 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'block' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 10.213 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.239 _exptl_absorpt_correction_T_max 0.360 _exptl_absorpt_process_details 'Sphere (Rigaku CrystalClear)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating-anode generator' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15533 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4187 _reflns_number_gt 3586 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2002)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2002)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2002)' _computing_structure_solution 'Siemens SHELXTL^TM^ 5' _computing_structure_refinement 'Siemens SHELXTL^TM^ 5' _computing_molecular_graphics ? _computing_publication_material 'Siemens SHELXTL^TM^ 5' _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^)+(0.0212P)^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 4187 _refine_ls_number_parameters 198 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0251 _refine_ls_R_factor_gt 0.0179 _refine_ls_wR_factor_ref 0.0392 _refine_ls_wR_factor_gt 0.0380 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 Bi1 Bi 0.029534(11) 0.097813(6) 0.122684(8) 0.02616(4) Uani 1 1 d . . . Cl5 Cl 0.04108(10) 0.22110(6) -0.01891(8) 0.0583(2) Uani 1 1 d . . . Cl4 Cl -0.20584(7) 0.01420(4) -0.02367(6) 0.03496(16) Uani 1 1 d . . . Cl3 Cl -0.01289(9) -0.01555(5) 0.27057(7) 0.0478(2) Uani 1 1 d . . . Cl2 Cl 0.26878(8) 0.14534(5) 0.26320(7) 0.0476(2) Uani 1 1 d . . . Cl1 Cl -0.14003(8) 0.19792(5) 0.19052(7) 0.04300(19) Uani 1 1 d . . . N2 N -0.4299(3) 0.14166(15) -0.1908(2) 0.0322(5) Uani 1 1 d . . . N1 N -0.6226(3) -0.03350(15) -0.2811(2) 0.0331(5) Uani 1 1 d . . . C12 C -0.3361(4) 0.1204(2) -0.2632(3) 0.0506(9) Uani 1 1 d . . . H12A H -0.3869 0.0820 -0.3180 0.076 Uiso 1 1 calc R . . H12B H -0.2480 0.0942 -0.2223 0.076 Uiso 1 1 calc R . . H12C H -0.3126 0.1712 -0.2963 0.076 Uiso 1 1 calc R . . C11 C -0.3776(3) 0.19506(19) -0.1077(3) 0.0377(7) Uani 1 1 d . . . H11A H -0.2841 0.2171 -0.0973 0.045 Uiso 1 1 calc R . . C10 C -0.4598(3) 0.21726(19) -0.0388(3) 0.0415(7) Uani 1 1 d . . . H10A H -0.4224 0.2539 0.0183 0.050 Uiso 1 1 calc R . . C9 C -0.5984(3) 0.18507(19) -0.0544(2) 0.0385(7) Uani 1 1 d . . . H9A H -0.6559 0.2001 -0.0084 0.046 Uiso 1 1 calc R . . C8 C -0.6511(3) 0.13010(19) -0.1391(3) 0.0344(7) Uani 1 1 d . . . H8A H -0.7443 0.1075 -0.1502 0.041 Uiso 1 1 calc R . . C7 C -0.5657(3) 0.10903(16) -0.2067(2) 0.0308(6) Uani 1 1 d . . . C6 C -0.6220(3) 0.05123(18) -0.3008(2) 0.0355(7) Uani 1 1 d . . . C5 C -0.6767(5) 0.0809(2) -0.4032(3) 0.0578(10) Uani 1 1 d . . . H5A H -0.6743 0.1387 -0.4169 0.069 Uiso 1 1 calc R . . C4 C -0.7354(5) 0.0257(3) -0.4862(3) 0.0739(13) Uani 1 1 d . . . H4A H -0.7736 0.0459 -0.5558 0.089 Uiso 1 1 calc R . . C3 C -0.7365(5) -0.0592(3) -0.4646(3) 0.0626(11) Uani 1 1 d . . . H3A H -0.7760 -0.0975 -0.5193 0.075 Uiso 1 1 calc R . . C2 C -0.6790(4) -0.0873(2) -0.3619(3) 0.0480(9) Uani 1 1 d . . . H2A H -0.6789 -0.1451 -0.3476 0.058 Uiso 1 1 calc R . . C1 C -0.5649(3) -0.06713(19) -0.1713(3) 0.0376(7) Uani 1 1 d . . . H1A H -0.5737 -0.1278 -0.1726 0.056 Uiso 1 1 calc R . . H1B H -0.6194 -0.0439 -0.1244 0.056 Uiso 1 1 calc R . . H1C H -0.4642 -0.0517 -0.1455 0.056 Uiso 1 1 calc R . . O1W O -0.5215(5) 0.2842(3) 0.1797(4) 0.1064(14) Uani 1 1 d D . . H1WA H -0.560(8) 0.260(4) 0.230(5) 0.19(4) Uiso 1 1 d D . . H1WB H -0.494(7) 0.336(4) 0.206(5) 0.14(3) 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 Bi1 0.02486(6) 0.02499(5) 0.02736(6) -0.00418(4) 0.00430(4) -0.00111(4) Cl5 0.0526(5) 0.0583(6) 0.0658(6) 0.0233(5) 0.0185(5) 0.0031(4) Cl4 0.0283(4) 0.0385(4) 0.0357(4) -0.0046(3) 0.0038(3) 0.0024(3) Cl3 0.0500(5) 0.0467(4) 0.0437(5) 0.0072(4) 0.0064(4) -0.0068(4) Cl2 0.0351(4) 0.0533(5) 0.0493(5) -0.0133(4) 0.0017(4) -0.0091(4) Cl1 0.0361(4) 0.0362(4) 0.0582(5) -0.0172(4) 0.0148(4) -0.0006(3) N2 0.0305(13) 0.0311(13) 0.0349(14) 0.0102(11) 0.0080(11) 0.0042(10) N1 0.0356(14) 0.0333(13) 0.0312(13) -0.0003(10) 0.0098(11) -0.0036(10) C12 0.049(2) 0.054(2) 0.056(2) 0.0084(17) 0.0263(18) 0.0055(16) C11 0.0305(16) 0.0350(16) 0.0432(18) 0.0081(13) 0.0016(13) -0.0025(12) C10 0.048(2) 0.0331(16) 0.0385(18) -0.0005(13) 0.0013(15) -0.0020(14) C9 0.0403(18) 0.0409(17) 0.0364(17) 0.0032(13) 0.0138(14) 0.0044(14) C8 0.0299(16) 0.0350(15) 0.0378(17) 0.0038(13) 0.0076(13) -0.0006(12) C7 0.0342(16) 0.0263(14) 0.0298(15) 0.0084(11) 0.0043(12) 0.0022(11) C6 0.0399(18) 0.0343(16) 0.0325(16) 0.0015(13) 0.0098(13) 0.0005(13) C5 0.085(3) 0.048(2) 0.0359(19) 0.0058(15) 0.0058(19) -0.0004(18) C4 0.100(4) 0.085(3) 0.0282(19) -0.0002(19) 0.000(2) -0.006(3) C3 0.085(3) 0.065(3) 0.035(2) -0.0154(18) 0.0105(19) -0.017(2) C2 0.056(2) 0.0436(19) 0.047(2) -0.0112(15) 0.0184(17) -0.0082(16) C1 0.0373(17) 0.0339(15) 0.0394(17) 0.0051(13) 0.0055(14) -0.0006(13) O1W 0.139(3) 0.072(2) 0.137(4) -0.035(2) 0.087(3) -0.023(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 Bi1 Cl1 2.5594(8) . ? Bi1 Cl2 2.6230(8) . ? Bi1 Cl5 2.6829(9) . ? Bi1 Cl3 2.7112(9) . ? Bi1 Cl4 2.8490(8) . ? Bi1 Cl4 2.9350(8) 3 ? Cl4 Bi1 2.9350(8) 3 ? N2 C11 1.350(4) . ? N2 C7 1.354(4) . ? N2 C12 1.479(4) . ? N1 C2 1.341(4) . ? N1 C6 1.361(4) . ? N1 C1 1.474(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C11 C10 1.365(5) . ? C11 H11A 0.9300 . ? C10 C9 1.375(4) . ? C10 H10A 0.9300 . ? C9 C8 1.381(4) . ? C9 H9A 0.9300 . ? C8 C7 1.370(4) . ? C8 H8A 0.9300 . ? C7 C6 1.499(4) . ? C6 C5 1.367(4) . ? C5 C4 1.379(5) . ? C5 H5A 0.9300 . ? C4 C3 1.370(6) . ? C4 H4A 0.9300 . ? C3 C2 1.365(5) . ? C3 H3A 0.9300 . ? C2 H2A 0.9300 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? O1W H1WA 0.901(10) . ? O1W H1WB 0.90(7) . ? 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 Cl1 Bi1 Cl2 95.64(3) . . ? Cl1 Bi1 Cl5 85.43(3) . . ? Cl2 Bi1 Cl5 94.65(3) . . ? Cl1 Bi1 Cl3 87.19(3) . . ? Cl2 Bi1 Cl3 87.93(3) . . ? Cl5 Bi1 Cl3 172.39(3) . . ? Cl1 Bi1 Cl4 93.16(2) . . ? Cl2 Bi1 Cl4 168.87(2) . . ? Cl5 Bi1 Cl4 92.83(3) . . ? Cl3 Bi1 Cl4 85.70(3) . . ? Cl1 Bi1 Cl4 174.41(2) . 3 ? Cl2 Bi1 Cl4 88.93(3) . 3 ? Cl5 Bi1 Cl4 91.00(3) . 3 ? Cl3 Bi1 Cl4 96.21(3) . 3 ? Cl4 Bi1 Cl4 82.70(2) . 3 ? Bi1 Cl4 Bi1 97.30(2) . 3 ? C11 N2 C7 120.0(3) . . ? C11 N2 C12 118.6(3) . . ? C7 N2 C12 121.4(3) . . ? C2 N1 C6 119.9(3) . . ? C2 N1 C1 119.3(3) . . ? C6 N1 C1 120.8(2) . . ? N2 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N2 C11 C10 121.1(3) . . ? N2 C11 H11A 119.5 . . ? C10 C11 H11A 119.5 . . ? C11 C10 C9 119.6(3) . . ? C11 C10 H10A 120.2 . . ? C9 C10 H10A 120.2 . . ? C10 C9 C8 119.2(3) . . ? C10 C9 H9A 120.4 . . ? C8 C9 H9A 120.4 . . ? C7 C8 C9 119.8(3) . . ? C7 C8 H8A 120.1 . . ? C9 C8 H8A 120.1 . . ? N2 C7 C8 120.4(3) . . ? N2 C7 C6 118.9(3) . . ? C8 C7 C6 120.7(3) . . ? N1 C6 C5 119.7(3) . . ? N1 C6 C7 117.8(3) . . ? C5 C6 C7 122.4(3) . . ? C6 C5 C4 120.5(3) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C3 C4 C5 118.9(4) . . ? C3 C4 H4A 120.6 . . ? C5 C4 H4A 120.6 . . ? C2 C3 C4 119.4(3) . . ? C2 C3 H3A 120.3 . . ? C4 C3 H3A 120.3 . . ? N1 C2 C3 121.6(3) . . ? N1 C2 H2A 119.2 . . ? C3 C2 H2A 119.2 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? H1WA O1W H1WB 104(6) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.540 _refine_diff_density_min -0.830 _refine_diff_density_rms 0.086