# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Antonio Rodriguez-Dieguez' _publ_contact_author_email ANTONIO5@UGR.ES _publ_section_title ; A Chiral Diamondoid 3D Lanthanum Metal-Organic Framework Displaying Blue-Greenish Phosphorescence ; loop_ _publ_author_name 'Antonio Rodriguez-Dieguez' 'Enrique Colacio' 'Alfonso Salinas-Castillo' 'Jose M. Seco' ; A.Sironi ; # Attachment 'Rodriguez.cif' data_anto28 _database_code_depnum_ccdc_archive 'CCDC 723064' #TrackingRef 'Rodriguez.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H11 La N10 O6' _chemical_formula_weight 470.17 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' La La -0.2871 2.4523 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M I212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' 'x, -y, -z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1/2, y+1, -z+1' _cell_length_a 8.8840(7) _cell_length_b 13.0930(6) _cell_length_c 13.1346(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1527.79(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8165 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 29.48 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 2.848 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.894 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 9504 _diffrn_reflns_av_R_equivalents 0.0169 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 29.48 _reflns_number_total 2018 _reflns_number_gt 1988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER APEX2' _computing_cell_refinement 'BRUKER APEX2' _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL)' _computing_publication_material 'publCIF (Westrip, 2007)' _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^)+(0.0101P)^2^+0.7123P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.006(12) _refine_ls_number_reflns 2018 _refine_ls_number_parameters 129 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0128 _refine_ls_R_factor_gt 0.0125 _refine_ls_wR_factor_ref 0.0298 _refine_ls_wR_factor_gt 0.0297 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.002 _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 La1 La 0.5000 0.7500 0.705951(7) 0.01576(4) Uani 1 2 d S . . N1A N 0.66423(19) 0.67060(13) 0.56017(13) 0.0283(4) Uani 1 1 d . . . N2A N 0.6985(2) 0.57322(13) 0.53569(14) 0.0353(4) Uani 1 1 d . . . C5A C 0.7500 0.72641(17) 0.5000 0.0222(5) Uani 1 2 d S . . C6A C 0.7500 0.83866(19) 0.5000 0.0215(5) Uani 1 2 d S . . N7A N 0.66577(18) 0.88358(13) 0.57070(13) 0.0252(3) Uani 1 1 d . . . C8A C 0.6663(2) 0.98640(15) 0.56959(16) 0.0315(4) Uani 1 1 d . . . H8A H 0.6086 1.0217 0.6171 0.038 Uiso 1 1 calc R . . C9A C 0.7500 1.0405(2) 0.5000 0.0361(7) Uani 1 2 d S . . H9A H 0.7500 1.1115 0.5000 0.043 Uiso 1 2 calc SR . . N1B N 0.10306(19) 0.91723(13) 0.76503(16) 0.0347(4) Uani 1 1 d . . . N2B N -0.03892(18) 0.95072(14) 0.7591(2) 0.0451(5) Uani 1 1 d . . . C5B C 0.1870(3) 1.0000 0.7500 0.0241(5) Uani 1 2 d S . . C6B C 0.3551(3) 1.0000 0.7500 0.0199(4) Uani 1 2 d S . . O1B O 0.42070(14) 0.91671(9) 0.76211(11) 0.0249(3) Uani 1 1 d . . . O1 O 0.5000 0.7500 0.90173(13) 0.0479(5) Uani 1 2 d SD . . O2 O 0.23315(16) 0.72032(10) 0.76659(14) 0.0355(3) Uani 1 1 d D . . O1W O 0.2500 0.8420(3) 1.0000 0.1015(16) Uani 1 2 d SD . . H1 H 0.428(2) 0.778(2) 0.9408(18) 0.068(10) Uiso 1 1 d D . . H21 H 0.181(3) 0.6623(14) 0.764(3) 0.069(10) Uiso 1 1 d D . . H22 H 0.174(3) 0.7756(17) 0.770(3) 0.095(13) Uiso 1 1 d D . . H1W H 0.327(5) 0.883(4) 1.018(7) 0.24(4) Uiso 1 1 d 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 La1 0.01583(6) 0.01308(6) 0.01837(6) 0.000 0.000 0.00066(8) N1A 0.0358(9) 0.0198(8) 0.0293(9) -0.0003(7) 0.0131(7) -0.0019(7) N2A 0.0503(11) 0.0220(8) 0.0335(9) 0.0005(7) 0.0102(8) -0.0013(8) C5A 0.0253(11) 0.0209(16) 0.0204(10) 0.000 0.0065(8) 0.000 C6A 0.0223(12) 0.0201(12) 0.0220(11) 0.000 0.0009(9) 0.000 N7A 0.0271(8) 0.0214(8) 0.0270(8) 0.0006(7) 0.0073(6) 0.0002(7) C8A 0.0358(10) 0.0213(9) 0.0375(11) -0.0054(8) 0.0130(8) 0.0013(7) C9A 0.0423(17) 0.0200(12) 0.0460(17) 0.000 0.0129(13) 0.000 N1B 0.0198(8) 0.0229(8) 0.0615(12) 0.0007(8) 0.0022(8) -0.0014(6) N2B 0.0194(9) 0.0289(9) 0.0868(16) 0.0002(10) 0.0016(8) -0.0025(6) C5B 0.0216(11) 0.0169(11) 0.0339(13) -0.0027(10) 0.000 0.000 C6B 0.0217(11) 0.0185(11) 0.0195(11) -0.0054(9) 0.000 0.000 O1B 0.0229(6) 0.0174(6) 0.0344(7) -0.0057(5) -0.0038(5) 0.0031(5) O1 0.0517(12) 0.0681(14) 0.0240(9) 0.000 0.000 0.017(2) O2 0.0209(6) 0.0260(7) 0.0595(10) -0.0031(6) 0.0076(7) -0.0040(5) O1W 0.160(4) 0.0430(17) 0.102(3) 0.000 0.085(3) 0.000 _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 La1 O1B 2.4092(12) 2_665 ? La1 O1B 2.4092(12) . ? La1 O2 2.5309(14) 2_665 ? La1 O2 2.5309(14) . ? La1 O1 2.5715(18) . ? La1 N1A 2.6222(16) 2_665 ? La1 N1A 2.6222(16) . ? La1 N7A 2.8954(17) 2_665 ? La1 N7A 2.8954(17) . ? N1A C5A 1.3188(19) . ? N1A N2A 1.350(2) . ? N2A N2A 1.311(4) 8_645 ? C5A N1A 1.3188(19) 8_645 ? C5A C6A 1.470(4) . ? C6A N7A 1.330(2) . ? C6A N7A 1.330(2) 8_645 ? N7A C8A 1.346(3) . ? C8A C9A 1.375(2) . ? C8A H8A 0.9300 . ? C9A C8A 1.375(2) 8_645 ? C9A H9A 0.9300 . ? N1B C5B 1.330(2) . ? N1B N2B 1.338(2) . ? N2B N2B 1.312(4) 3_576 ? C5B N1B 1.330(2) 3_576 ? C5B C6B 1.493(3) . ? C6B O1B 1.2466(16) . ? C6B O1B 1.2466(16) 3_576 ? O1 H1 0.899(10) . ? O2 H21 0.889(10) . ? O2 H22 0.898(10) . ? O1W H1W 0.902(10) . ? 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 O1B La1 O1B 144.34(7) 2_665 . ? O1B La1 O2 76.64(4) 2_665 2_665 ? O1B La1 O2 92.20(4) . 2_665 ? O1B La1 O2 92.20(4) 2_665 . ? O1B La1 O2 76.64(4) . . ? O2 La1 O2 143.31(8) 2_665 . ? O1B La1 O1 72.17(3) 2_665 . ? O1B La1 O1 72.17(3) . . ? O2 La1 O1 71.66(4) 2_665 . ? O2 La1 O1 71.66(4) . . ? O1B La1 N1A 138.20(5) 2_665 2_665 ? O1B La1 N1A 72.64(5) . 2_665 ? O2 La1 N1A 133.64(5) 2_665 2_665 ? O2 La1 N1A 76.67(6) . 2_665 ? O1 La1 N1A 136.91(4) . 2_665 ? O1B La1 N1A 72.64(5) 2_665 . ? O1B La1 N1A 138.20(5) . . ? O2 La1 N1A 76.67(6) 2_665 . ? O2 La1 N1A 133.64(5) . . ? O1 La1 N1A 136.91(4) . . ? N1A La1 N1A 86.19(8) 2_665 . ? O1B La1 N7A 77.84(5) 2_665 2_665 ? O1B La1 N7A 125.90(4) . 2_665 ? O2 La1 N7A 139.67(5) 2_665 2_665 ? O2 La1 N7A 67.91(5) . 2_665 ? O1 La1 N7A 127.85(4) . 2_665 ? N1A La1 N7A 60.56(6) 2_665 2_665 ? N1A La1 N7A 66.14(5) . 2_665 ? O1B La1 N7A 125.90(4) 2_665 . ? O1B La1 N7A 77.84(5) . . ? O2 La1 N7A 67.91(5) 2_665 . ? O2 La1 N7A 139.67(5) . . ? O1 La1 N7A 127.85(4) . . ? N1A La1 N7A 66.14(5) 2_665 . ? N1A La1 N7A 60.56(6) . . ? N7A La1 N7A 104.31(7) 2_665 . ? C5A N1A N2A 104.51(15) . . ? C5A N1A La1 122.65(12) . . ? N2A N1A La1 132.36(11) . . ? N2A N2A N1A 109.14(10) 8_645 . ? N1A C5A N1A 112.7(2) . 8_645 ? N1A C5A C6A 123.65(11) . . ? N1A C5A C6A 123.65(11) 8_645 . ? N7A C6A N7A 127.5(2) . 8_645 ? N7A C6A C5A 116.25(12) . . ? N7A C6A C5A 116.25(12) 8_645 . ? C6A N7A C8A 115.64(18) . . ? C6A N7A La1 116.59(14) . . ? C8A N7A La1 127.76(13) . . ? N7A C8A C9A 121.61(19) . . ? N7A C8A H8A 119.2 . . ? C9A C8A H8A 119.2 . . ? C8A C9A C8A 118.0(3) 8_645 . ? C8A C9A H9A 121.0 8_645 . ? C8A C9A H9A 121.0 . . ? C5B N1B N2B 104.66(16) . . ? N2B N2B N1B 109.45(11) 3_576 . ? N1B C5B N1B 111.8(2) . 3_576 ? N1B C5B C6B 124.11(12) . . ? N1B C5B C6B 124.11(12) 3_576 . ? O1B C6B O1B 124.3(2) . 3_576 ? O1B C6B C5B 117.86(11) . . ? O1B C6B C5B 117.86(11) 3_576 . ? C6B O1B La1 152.90(10) . . ? La1 O1 H1 124.8(18) . . ? La1 O2 H21 127(2) . . ? La1 O2 H22 116(2) . . ? H21 O2 H22 113(3) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 29.48 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 0.658 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.056