data_1100725 _publ_author_name 'Tara J. Burchell and Richard J. Puddephatt' _publ_section_title ; Self-Assembly of Chiral Coordination Polymers and Macrocycles: A Metal Template Effect on the Polymer-Macrocycle Equilibrium ; _chemical_formula_sum 'C33 H24 Cl4 Hg N4 O2' _chemical_formula_weight 850.95 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' 'Hg' 'Hg' -2.3894 9.2266 '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 10.188(2) _cell_length_b 22.928(5) _cell_length_c 13.624(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.11(3) _cell_angle_gamma 90.00 _cell_volume 3177.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 30 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 5.217 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1546 _exptl_absorpt_correction_T_max 0.2625 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40273 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 28.28 _reflns_number_total 7892 _reflns_number_gt 6056 _reflns_threshold_expression I>2sigma(I) _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^)+(0.0622P)^2^+3.7004P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7892 _refine_ls_number_parameters 390 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1170 _refine_ls_wR_factor_gt 0.1103 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.102 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 Hg1 Hg 1.56291(2) -0.486990(9) 0.240458(13) 0.02451(8) Uani 1 1 d . . . Cl1 Cl 1.72641(14) -0.41871(6) 0.28017(11) 0.0338(3) Uani 1 1 d . . . Cl2 Cl 1.35895(15) -0.52622(6) 0.19138(11) 0.0333(3) Uani 1 1 d . . . N1 N 1.6879(5) -0.5558(2) 0.1362(3) 0.0272(10) Uani 1 1 d . . . C1 C 1.7463(6) -0.6033(2) 0.1730(4) 0.0283(12) Uani 1 1 d . . . H1A H 1.7565 -0.6072 0.2424 0.034 Uiso 1 1 calc R . . C2 C 1.7929(5) -0.6472(2) 0.1154(4) 0.0251(12) Uani 1 1 d . . . H2A H 1.8331 -0.6807 0.1450 0.030 Uiso 1 1 calc R . . C3 C 1.7808(5) -0.6423(2) 0.0137(4) 0.0208(10) Uani 1 1 d . . . C4 C 1.7226(5) -0.5919(2) -0.0251(4) 0.0226(11) Uani 1 1 d . . . H4A H 1.7134 -0.5862 -0.0942 0.027 Uiso 1 1 calc R . . C5 C 1.6782(6) -0.5504(2) 0.0384(4) 0.0269(12) Uani 1 1 d . . . H5A H 1.6387 -0.5161 0.0112 0.032 Uiso 1 1 calc R . . C6 C 1.8292(5) -0.6913(2) -0.0474(4) 0.0226(11) Uani 1 1 d . . . O1 O 1.9080(4) -0.72758(17) -0.0131(3) 0.0293(9) Uani 1 1 d . . . N2 N 1.7801(4) -0.69307(19) -0.1411(3) 0.0236(10) Uani 1 1 d . . . H2B H 1.7191 -0.6674 -0.1589 0.028 Uiso 1 1 calc R . . C7 C 1.8192(5) -0.7331(2) -0.2136(3) 0.0214(11) Uani 1 1 d . . . C8 C 1.9505(5) -0.7331(3) -0.2418(4) 0.0305(13) Uani 1 1 d . . . H8A H 2.0145 -0.7098 -0.2069 0.037 Uiso 1 1 calc R . . C9 C 1.9856(6) -0.7663(3) -0.3186(4) 0.0341(14) Uani 1 1 d . . . H9A H 2.0741 -0.7663 -0.3371 0.041 Uiso 1 1 calc R . . C10 C 1.8901(6) -0.8010(3) -0.3713(4) 0.0289(12) Uani 1 1 d . . . C11 C 1.9231(7) -0.8328(3) -0.4562(4) 0.0389(15) Uani 1 1 d . . . H11A H 2.0106 -0.8314 -0.4768 0.047 Uiso 1 1 calc R . . C12 C 1.8320(7) -0.8652(3) -0.5082(4) 0.0393(16) Uani 1 1 d . . . H12A H 1.8554 -0.8857 -0.5652 0.047 Uiso 1 1 calc R . . C13 C 1.7024(7) -0.8680(3) -0.4772(5) 0.0409(16) Uani 1 1 d . . . H13A H 1.6387 -0.8908 -0.5133 0.049 Uiso 1 1 calc R . . C14 C 1.6675(6) -0.8382(3) -0.3951(4) 0.0320(13) Uani 1 1 d . . . H14A H 1.5804 -0.8414 -0.3741 0.038 Uiso 1 1 calc R . . C15 C 1.7593(5) -0.8027(2) -0.3416(4) 0.0241(11) Uani 1 1 d . . . C16 C 1.7241(5) -0.7678(2) -0.2600(3) 0.0206(11) Uani 1 1 d . . . C17 C 1.5893(5) -0.7685(2) -0.2235(3) 0.0208(11) Uani 1 1 d . . . C18 C 1.5628(6) -0.8033(2) -0.1396(4) 0.0285(12) Uani 1 1 d . . . C19 C 1.6614(7) -0.8385(3) -0.0922(4) 0.0413(16) Uani 1 1 d . . . H19A H 1.7471 -0.8399 -0.1165 0.050 Uiso 1 1 calc R . . C20 C 1.6325(8) -0.8709(3) -0.0106(5) 0.056(2) Uani 1 1 d . . . H20A H 1.6980 -0.8953 0.0199 0.067 Uiso 1 1 calc R . . C21 C 1.5089(9) -0.8681(4) 0.0273(6) 0.064(2) Uani 1 1 d . . . H21A H 1.4922 -0.8893 0.0852 0.076 Uiso 1 1 calc R . . C22 C 1.4119(8) -0.8356(3) -0.0171(5) 0.0499(18) Uani 1 1 d . . . H22A H 1.3270 -0.8354 0.0086 0.060 Uiso 1 1 calc R . . C23 C 1.4357(6) -0.8018(3) -0.1016(4) 0.0311(13) Uani 1 1 d . . . C24 C 1.3377(6) -0.7657(3) -0.1472(4) 0.0303(12) Uani 1 1 d . . . H24A H 1.2528 -0.7642 -0.1217 0.036 Uiso 1 1 calc R . . C25 C 1.3640(6) -0.7330(3) -0.2275(4) 0.0271(12) Uani 1 1 d . . . H25A H 1.2976 -0.7089 -0.2577 0.033 Uiso 1 1 calc R . . C26 C 1.4892(5) -0.7351(2) -0.2654(4) 0.0218(11) Uani 1 1 d . . . N3 N 1.5113(4) -0.70130(18) -0.3513(3) 0.0195(9) Uani 1 1 d . . . H3A H 1.4874 -0.7157 -0.4094 0.023 Uiso 1 1 calc R . . C27 C 1.5672(5) -0.6482(2) -0.3461(3) 0.0208(11) Uani 1 1 d . . . O2 O 1.6105(4) -0.62582(16) -0.2686(2) 0.0248(8) Uani 1 1 d . . . C28 C 1.5761(5) -0.6156(2) -0.4420(3) 0.0208(10) Uani 1 1 d . . . C29 C 1.5163(6) -0.6353(2) -0.5310(4) 0.0291(12) Uani 1 1 d . . . H29A H 1.4687 -0.6710 -0.5339 0.035 Uiso 1 1 calc R . . C30 C 1.5281(6) -0.6017(3) -0.6143(4) 0.0331(14) Uani 1 1 d . . . H30A H 1.4875 -0.6151 -0.6746 0.040 Uiso 1 1 calc R . . C31 C 1.6536(5) -0.5341(2) -0.5281(4) 0.0267(11) Uani 1 1 d . . . H31A H 1.7036 -0.4991 -0.5275 0.032 Uiso 1 1 calc R . . C32 C 1.6458(5) -0.5642(2) -0.4414(4) 0.0249(11) Uani 1 1 d . . . H32A H 1.6877 -0.5499 -0.3823 0.030 Uiso 1 1 calc R . . N4 N 1.5940(5) -0.5514(2) -0.6138(3) 0.0287(11) Uani 1 1 d . . . C50 C 1.5139(13) -1.0057(4) -0.2904(6) 0.093(3) Uiso 0.30 1 d PD A 1 H50A H 1.5634 -0.9867 -0.3421 0.112 Uiso 0.30 1 calc PR A 1 H50B H 1.4204 -1.0065 -0.3143 0.112 Uiso 0.30 1 calc PR A 1 Cl4 Cl 1.5656(3) -1.07487(15) -0.2813(2) 0.0974(9) Uiso 0.30 1 d PD A 1 Cl3 Cl 1.5245(8) -0.9644(4) -0.1956(6) 0.054(2) Uiso 0.30 1 d PD A 1 C50A C 1.5139(13) -1.0057(4) -0.2904(6) 0.093(3) Uiso 0.35 1 d P B 2 H50C H 1.4274 -1.0007 -0.2618 0.112 Uiso 0.35 1 calc PR B 2 H50D H 1.5780 -0.9785 -0.2578 0.112 Uiso 0.35 1 calc PR B 2 Cl4A Cl 1.5656(3) -1.07487(15) -0.2813(2) 0.0974(9) Uiso 0.35 1 d PD B 2 Cl5 Cl 1.5038(6) -0.9962(3) -0.4088(4) 0.0552(13) Uiso 0.35 1 d PD B 2 C50B C 1.5139(13) -1.0057(4) -0.2904(6) 0.093(3) Uiso 0.35 1 d PD C 3 H50E H 1.4235 -1.0043 -0.3209 0.112 Uiso 0.35 1 calc PR C 3 H50F H 1.5722 -0.9830 -0.3320 0.112 Uiso 0.35 1 calc PR C 3 Cl4B Cl 1.5656(3) -1.07487(15) -0.2813(2) 0.0974(9) Uiso 0.35 1 d P C 3 Cl3B Cl 1.5168(6) -0.9759(3) -0.1715(5) 0.0444(15) Uiso 0.35 1 d PD C 3 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 Hg1 0.03521(13) 0.02145(12) 0.01704(11) -0.00013(8) 0.00295(8) -0.00019(9) Cl1 0.0333(8) 0.0295(7) 0.0385(8) -0.0025(6) 0.0004(6) -0.0014(6) Cl2 0.0349(8) 0.0308(7) 0.0335(7) -0.0005(6) -0.0032(6) -0.0002(6) N1 0.031(3) 0.026(2) 0.025(2) -0.0044(18) 0.0038(19) 0.002(2) C1 0.037(3) 0.031(3) 0.016(2) 0.000(2) 0.001(2) 0.006(3) C2 0.032(3) 0.024(3) 0.018(2) 0.001(2) -0.001(2) 0.005(2) C3 0.020(3) 0.023(3) 0.020(2) -0.001(2) 0.002(2) -0.001(2) C4 0.028(3) 0.024(3) 0.016(2) 0.001(2) 0.005(2) 0.001(2) C5 0.033(3) 0.025(3) 0.024(3) 0.001(2) 0.005(2) 0.004(2) C6 0.026(3) 0.021(3) 0.020(2) 0.001(2) 0.001(2) 0.000(2) O1 0.038(2) 0.027(2) 0.0226(18) -0.0013(15) -0.0074(16) 0.0116(17) N2 0.023(2) 0.027(2) 0.021(2) -0.0038(18) -0.0026(18) 0.0103(19) C7 0.024(3) 0.023(3) 0.017(2) -0.002(2) -0.002(2) 0.004(2) C8 0.024(3) 0.034(3) 0.033(3) -0.008(2) -0.002(2) 0.003(2) C9 0.026(3) 0.038(4) 0.038(3) -0.006(3) 0.005(3) 0.005(3) C10 0.036(3) 0.030(3) 0.021(3) -0.001(2) 0.003(2) 0.012(2) C11 0.043(4) 0.042(4) 0.033(3) -0.004(3) 0.010(3) 0.013(3) C12 0.060(4) 0.032(3) 0.025(3) -0.008(2) 0.003(3) 0.014(3) C13 0.056(4) 0.031(3) 0.035(3) -0.013(3) -0.010(3) 0.004(3) C14 0.041(3) 0.027(3) 0.028(3) -0.002(2) -0.002(3) 0.004(3) C15 0.028(3) 0.022(3) 0.022(2) -0.002(2) -0.003(2) 0.004(2) C16 0.024(3) 0.022(3) 0.016(2) 0.0040(19) 0.000(2) 0.004(2) C17 0.028(3) 0.020(3) 0.014(2) -0.0005(19) -0.002(2) -0.001(2) C18 0.040(3) 0.024(3) 0.022(3) 0.006(2) 0.003(2) 0.002(2) C19 0.047(4) 0.043(4) 0.034(3) 0.015(3) 0.002(3) 0.005(3) C20 0.066(5) 0.053(5) 0.047(4) 0.034(4) 0.004(4) 0.011(4) C21 0.093(7) 0.059(5) 0.039(4) 0.032(4) 0.009(4) -0.001(5) C22 0.056(5) 0.054(5) 0.041(4) 0.010(3) 0.018(3) -0.009(4) C23 0.044(4) 0.026(3) 0.024(3) 0.002(2) 0.006(2) -0.008(3) C24 0.029(3) 0.031(3) 0.032(3) -0.002(2) 0.010(2) -0.005(2) C25 0.028(3) 0.029(3) 0.024(3) -0.002(2) 0.000(2) 0.001(2) C26 0.028(3) 0.016(2) 0.021(2) -0.0008(19) -0.001(2) -0.002(2) N3 0.026(2) 0.019(2) 0.0133(18) 0.0016(16) -0.0030(17) -0.0013(17) C27 0.021(3) 0.021(3) 0.020(2) 0.0010(19) 0.001(2) 0.007(2) O2 0.034(2) 0.0219(19) 0.0175(17) 0.0006(14) -0.0061(15) -0.0025(16) C28 0.024(3) 0.022(3) 0.016(2) 0.0028(19) 0.001(2) 0.001(2) C29 0.038(3) 0.028(3) 0.021(2) 0.001(2) -0.007(2) -0.009(3) C30 0.047(4) 0.033(3) 0.019(3) 0.002(2) -0.005(2) -0.013(3) C31 0.032(3) 0.024(3) 0.024(3) 0.003(2) 0.001(2) -0.003(2) C32 0.029(3) 0.026(3) 0.019(2) -0.002(2) -0.002(2) -0.001(2) N4 0.042(3) 0.027(3) 0.017(2) 0.0018(18) 0.002(2) -0.004(2)