# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Barbour, L.' 'Lusi, Matteo' 'Atwood, Jerry' 'MacGillivray, Len' _publ_contact_author_name 'Barbour, L.' _publ_contact_author_email ljb@sun.ac.za _publ_section_title ; Isostructural coordination polymers: epitaxis vs. solid solution ; # Attachment '- Barbour.CIF' data_Cif1 _database_code_depnum_ccdc_archive 'CCDC 810993' #TrackingRef '- Barbour.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H4 Cd Cl2 N2' _chemical_formula_weight 263.39 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 11.807(8) _cell_length_b 7.545(5) _cell_length_c 3.737(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.532(8) _cell_angle_gamma 90.00 _cell_volume 332.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 68 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.633 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 248 _exptl_absorpt_coefficient_mu 3.987 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5861 _exptl_absorpt_correction_T_max 0.8897 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 941 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0575 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 28.00 _reflns_number_total 395 _reflns_number_gt 394 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SMART (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour,2001;Atwood&Barbour,2003)' _computing_publication_material 'X-Seed (Barbour,2001;Atwood&Barbour,2003)' _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^)+(0.0717P)^2^+2.1578P] 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 395 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.1197 _refine_ls_wR_factor_gt 0.1197 _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_restrained_S_all 1.159 _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 Cd1 Cd 0.0000 0.0000 0.0000 0.0149(4) Uani 1 4 d S . . Cl1 Cl -0.15435(16) 0.0000 0.4718(5) 0.0158(5) Uani 1 2 d S . . N1 N 0.0000 -0.3166(9) 0.0000 0.0162(13) Uani 1 2 d S . . C1 C -0.0903(5) -0.4078(7) 0.0878(14) 0.0184(11) Uani 1 1 d . . . H1 H -0.1548 -0.3474 0.1505 0.022 Uiso 1 1 calc R . . 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 Cd1 0.0180(5) 0.0127(5) 0.0144(5) 0.000 0.0048(3) 0.000 Cl1 0.0154(9) 0.0203(10) 0.0121(9) 0.000 0.0033(6) 0.000 N1 0.016(3) 0.016(3) 0.016(3) 0.000 -0.001(2) 0.000 C1 0.018(3) 0.018(3) 0.019(3) -0.001(2) 0.003(2) 0.001(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 Cd1 N1 2.388(7) . ? Cd1 N1 2.388(7) 5 ? Cd1 Cl1 2.603(2) 5_556 ? Cd1 Cl1 2.603(2) 1_554 ? Cd1 Cl1 2.612(2) 5 ? Cd1 Cl1 2.612(2) . ? Cl1 Cd1 2.603(2) 1_556 ? N1 C1 1.328(6) 2 ? N1 C1 1.328(6) . ? C1 C1 1.391(11) 6_545 ? 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 Cd1 N1 180.0 . 5 ? N1 Cd1 Cl1 90.0 . 5_556 ? N1 Cd1 Cl1 90.0 5 5_556 ? N1 Cd1 Cl1 90.0 . 1_554 ? N1 Cd1 Cl1 90.0 5 1_554 ? Cl1 Cd1 Cl1 180.00(8) 5_556 1_554 ? N1 Cd1 Cl1 90.0 . 5 ? N1 Cd1 Cl1 90.0 5 5 ? Cl1 Cd1 Cl1 91.53(8) 5_556 5 ? Cl1 Cd1 Cl1 88.47(8) 1_554 5 ? N1 Cd1 Cl1 90.0 . . ? N1 Cd1 Cl1 90.0 5 . ? Cl1 Cd1 Cl1 88.47(8) 5_556 . ? Cl1 Cd1 Cl1 91.53(8) 1_554 . ? Cl1 Cd1 Cl1 180.00(6) 5 . ? Cd1 Cl1 Cd1 91.53(8) 1_556 . ? C1 N1 C1 117.5(7) 2 . ? C1 N1 Cd1 121.2(3) 2 . ? C1 N1 Cd1 121.2(3) . . ? N1 C1 C1 121.2(3) . 6_545 ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 2.269 _refine_diff_density_min -1.093 _refine_diff_density_rms 0.299 data_Cif2 _database_code_depnum_ccdc_archive 'CCDC 810994' #TrackingRef '- Barbour.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H4 Cl2 Cu N2' _chemical_formula_weight 214.53 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 12.02(3) _cell_length_b 6.883(14) _cell_length_c 3.712(8) _cell_angle_alpha 90.00 _cell_angle_beta 95.82(2) _cell_angle_gamma 90.00 _cell_volume 305.4(11) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 71 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 210 _exptl_absorpt_coefficient_mu 4.338 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6709 _exptl_absorpt_correction_T_max 0.8123 _exptl_absorpt_process_details Sad-abs _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 861 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 27.47 _reflns_number_total 353 _reflns_number_gt 316 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SMART (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour,2001;Atwood&Barbour,2003)' _computing_publication_material 'X-Seed (Barbour,2001;Atwood&Barbour,2003)' _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^)+(0.0524P)^2^+0.8507P] 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 353 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0977 _refine_ls_wR_factor_gt 0.0926 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _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 Cu1 Cu 1.0000 0.0000 0.0000 0.0221(3) Uani 1 4 d S . . Cl1 Cl 1.14847(10) 0.0000 0.4403(3) 0.0226(4) Uani 1 2 d S . . N1 N 1.0000 -0.2966(6) 0.0000 0.0209(9) Uani 1 2 d S . . C1 C 0.9085(3) -0.3993(6) 0.0636(10) 0.0232(8) Uani 1 1 d . . . H1 H 0.8438 -0.3335 0.1086 0.028 Uiso 1 1 calc R . . 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 Cu1 0.0194(5) 0.0157(5) 0.0302(6) 0.000 -0.0019(3) 0.000 Cl1 0.0187(6) 0.0231(7) 0.0256(7) 0.000 0.0001(5) 0.000 N1 0.018(2) 0.0178(19) 0.026(2) 0.000 -0.0007(16) 0.000 C1 0.0150(15) 0.0214(18) 0.0336(19) 0.0008(16) 0.0040(13) 0.0040(14) _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 Cu1 N1 2.041(6) 5_755 ? Cu1 N1 2.041(6) . ? Cu1 Cl1 2.294(4) . ? Cu1 Cl1 2.294(4) 5_755 ? N1 C1 1.348(5) . ? N1 C1 1.348(5) 2_755 ? C1 C1 1.386(8) 6_545 ? 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 Cu1 N1 180.0 5_755 . ? N1 Cu1 Cl1 90.0 5_755 . ? N1 Cu1 Cl1 90.0 . . ? N1 Cu1 Cl1 90.0 5_755 5_755 ? N1 Cu1 Cl1 90.0 . 5_755 ? Cl1 Cu1 Cl1 180.00(4) . 5_755 ? C1 N1 C1 116.7(5) . 2_755 ? C1 N1 Cu1 121.6(2) . . ? C1 N1 Cu1 121.6(2) 2_755 . ? N1 C1 C1 121.6(2) . 6_545 ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.710 _refine_diff_density_min -1.201 _refine_diff_density_rms 0.142