# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ZnNiCl(taz)3 _audit_creation_method 'generated by CrystalMaker 8.3.6' _chemical_formula_sum 'Zn Ni Cl C6 N9' _chemical_formula_weight 357.665 _cell_length_a 7.383(1) _cell_length_b 9.870(1) _cell_length_c 17.293(1) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1260.1(1) _symmetry_space_group_name_H-M 'P n m a' _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.7252 loop_ _symmetry_equiv_pos_as_xyz 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z +x,+y,+z 1/2-x,1/2+y,1/2+z +x,1/2-y,+z 1/2+x,+y,1/2-z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Ni1 Ni -0.1259(2) 0.75000 0.4215(4) 1.000 4 c ? d Biso 1.2(1) Zn1 Zn -0.4760(7) 0.25000 0.2607(2) 1.000 4 c ? d Biso 2.3(1) Cl1 Cl 0.1857(8) 0.75000 0.4259(6) 1.000 4 c ? d Biso 3.2(2) N1 N -0.3063(2) 0.0968(1) 0.3089(1) 1.000 8 d ? d Biso 2.2(2) N2 N -0.1354(2) 0.0823(1) 0.3015(1) 1.000 8 d ? d Biso 2.2(2) N3 N -0.1934(2) 0.9073(1) 0.3674(1) 1.000 8 d ? d Biso 2.2(2) N4 N -0.2115(3) 0.7500 0.5317(1) 1.000 4 c ? d Biso 2.2(2) N5 N -0.1710(3) 0.7500 0.6556(1) 1.000 4 c ? d Biso 2.2(2) N6 N -0.3518(3) 0.7500 0.6382(1) 1.000 4 c ? d Biso 2.2(2) C1 C -0.3449(3) 0.9935(2) 0.3517(1) 1.000 8 d ? d Biso 1.4(3) C2 C -0.0596(3) 0.9815(2) 0.3302(1) 1.000 8 d ? d Biso 1.4(3) C3 C -0.3915(3) 0.75000 0.5585(1) 1.000 4 c ? d Biso 1.4(3) C4 C -0.0740(3) 0.75000 0.5817(1) 1.000 4 c ? d Biso 1.4(3) _database_code_depnum_ccdc_archive 'CCDC 945950' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Zn2NiF2[am2taz]4 _audit_creation_method 'generated by CrystalMaker 8.3.6' _chemical_formula_sum 'Ni2 F4 N40 C16 Zn4' _chemical_formula_weight 1207.378 _cell_length_a 11.877(1) _cell_length_b 11.877(1) _cell_length_c 7.469(1) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1053.6(1) _symmetry_int_tables_number 126 _symmetry_space_group_name_H-M 'P 4/n n c' _symmetry_space_group_name_Hall -P_4a_2bc loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Ni ? 1.200 F ? 1.200 N ? 1.200 C ? 1.200 Zn ? 1.200 _diffrn_radiation_wavelength 0.54056 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2-y,+z 1/2-y,+x,+z +y,1/2-x,+z 1/2-x,+y,1/2-z +x,1/2-y,1/2-z +y,+x,1/2-z 1/2-y,1/2-x,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,-z -y,1/2+x,-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z -y,-x,1/2+z 1/2+y,1/2+x,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Ni1 Ni 0.2500 0.2500 0.7500 1.000 2 b ? d Uiso 0.00496(2) F1 F 0.2500 0.2500 0.0364(1) 1.000 4 e ? d Uiso 0.01540(3) N1 N 0.7500 0.563(1) 0.2500 1.000 8 j ? d Uiso 0.00407(2) C2 C 0.2115(1) 0.4936(1) 0.6073(1) 1.000 16 k ? d Uiso 0.00987(2) N2 N 0.7251(1) 0.3865(1) 0.1633(1) 1.000 16 k ? d Uiso 0.00407(2) N3 N 0.4676(1) 0.3354(1) 0.4422(1) 1.000 16 k ? d Uiso 0.00407(2) Zn1 Zn 0.7500 0.2500 0.5000 1.000 4 d ? d Uiso 0.01114(2) _database_code_depnum_ccdc_archive 'CCDC 945951'