Supplementary Material (ESI) for J. Mater. Chem. This journal is (C) The Royal Society of Chemistry data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 loop_ _publ_author_name 'C. N. R. Rao' 'D. Udayakumar' _publ_contact_author_name 'Prof C. N. R. Rao' _publ_contact_author_address ; Chemistry and Physics of Materials Unit Jawaharlal Nehru Centre for Advanced Scientific Research Jakkur, P. O. Bangalore 560 064 INDIA ; _publ_contact_author_email CNRRAO@JNCASR.AC.IN _publ_section_title ; Organically Templated Three-Dimensional Open-Framework Metal Selenites with a Diamondoid Network ; data_sad1 _database_code_CSD 199943 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C2 H7 N O8 Se3 Zn' _chemical_formula_weight 475.34 _chemical_melting_point ? _chemical_compound_source ? 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4704(4) _cell_length_b 8.5931(5) _cell_length_c 9.3000(6) _cell_angle_alpha 114.805(2) _cell_angle_beta 93.823(2) _cell_angle_gamma 114.385(2) _cell_volume 472.35(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1712 _cell_measurement_theta_min 2.00 _cell_measurement_theta_max 23.00 _exptl_crystal_description Cubic _exptl_crystal_colour Transparent _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.342 _exptl_crystal_density_method ? _exptl_crystal_F_000 444 _exptl_absorpt_coefficient_mu 14.183 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.608727 _exptl_absorpt_correction_T_max 1.000000 _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 'Siemens CCD-diffractometer' _diffrn_measurement_method \W _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2014 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_sigmaI/netI 0.0487 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 23.29 _reflns_number_total 1344 _reflns_number_observed 1199 _reflns_observed_criterion >2sigma(I) _computing_data_collection SMART(Siemens,1996) _computing_cell_refinement SAINT(Siemens,1996) _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SHELXTL v5.0' _computing_publication_material 'SHELXTL v5.0' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0761P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1344 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_obs 0.0416 _refine_ls_wR_factor_all 0.1070 _refine_ls_wR_factor_obs 0.1057 _refine_ls_goodness_of_fit_all 1.032 _refine_ls_goodness_of_fit_obs 1.086 _refine_ls_restrained_S_all 1.032 _refine_ls_restrained_S_obs 1.086 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Se1 Se 0.36143(11) 0.65604(11) 0.53559(9) 0.0098(3) Uani 1 d . . Se2 Se 0.35308(12) 0.61195(12) 0.08272(9) 0.0131(3) Uani 1 d . . Se3 Se 0.18665(11) 0.92229(11) 0.50893(9) 0.0097(3) Uani 1 d . . Zn1 Zn 0.70738(13) 0.61550(13) 0.30923(10) 0.0102(3) Uani 1 d . . O1 O 0.3810(9) 0.6594(8) 0.7147(6) 0.0149(13) Uani 1 d . . O2 O 0.5989(8) 0.7150(8) 0.5187(7) 0.0157(13) Uani 1 d . . O3 O 0.3849(8) 0.8983(8) 0.6109(7) 0.0175(13) Uani 1 d . . O4 O 0.4184(8) 0.4727(8) 0.1336(7) 0.0128(12) Uani 1 d . . O5 O 0.1740(8) 0.4493(8) -0.1022(6) 0.0144(13) Uani 1 d . . O6 O 0.1897(10) 0.6310(13) 0.2071(7) 0.042(2) Uani 1 d . . H7 H 0.2544(10) 0.6833(13) 0.3041(7) 0.063 Uiso 1 calc R . O7 O 0.2010(9) 1.1087(9) 0.6760(7) 0.0164(13) Uani 1 d . . O8 O -0.0219(8) 0.7284(8) 0.4899(7) 0.0158(13) Uani 1 d . . N1 N 0.1176(12) 0.1493(12) 0.1667(9) 0.027(2) Uani 1 d . . H1 H 0.1431(12) 0.1947(12) 0.2765(9) 0.033 Uiso 1 calc R . H2 H 0.2117(12) 0.2422(12) 0.1501(9) 0.033 Uiso 1 calc R . C1 C 0.1346(16) -0.0314(15) 0.0875(12) 0.030(2) Uani 1 d . . H3 H 0.0390(16) -0.1292(15) 0.1108(12) 0.036 Uiso 1 calc R . H4 H 0.2724(16) -0.0029(15) 0.1319(12) 0.036 Uiso 1 calc R . C2 C -0.0869(15) 0.1102(14) 0.0984(12) 0.029(2) Uani 1 d . . H5 H -0.0953(15) 0.2303(14) 0.1508(12) 0.034 Uiso 1 calc R . H6 H -0.1878(15) 0.0152(14) 0.1215(12) 0.034 Uiso 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 Se1 0.0085(4) 0.0112(5) 0.0098(4) 0.0060(4) 0.0031(3) 0.0038(4) Se2 0.0118(5) 0.0149(5) 0.0101(5) 0.0042(4) 0.0003(3) 0.0070(4) Se3 0.0096(5) 0.0115(5) 0.0098(5) 0.0064(4) 0.0039(3) 0.0054(4) Zn1 0.0088(5) 0.0124(5) 0.0091(5) 0.0061(4) 0.0032(4) 0.0040(4) O1 0.026(3) 0.013(3) 0.007(3) 0.005(2) 0.008(2) 0.012(3) O2 0.012(3) 0.020(3) 0.020(3) 0.011(3) 0.010(2) 0.010(3) O3 0.012(3) 0.013(3) 0.022(3) 0.008(3) -0.001(2) 0.003(3) O4 0.007(3) 0.021(3) 0.016(3) 0.014(3) 0.005(2) 0.007(3) O5 0.006(3) 0.023(3) 0.006(3) 0.006(3) -0.001(2) 0.002(3) O6 0.030(4) 0.084(6) 0.005(3) 0.006(3) 0.005(3) 0.039(4) O7 0.025(3) 0.020(3) 0.014(3) 0.013(3) 0.012(3) 0.013(3) O8 0.008(3) 0.019(3) 0.023(3) 0.013(3) 0.005(2) 0.005(3) N1 0.032(5) 0.027(5) 0.014(4) 0.013(4) 0.004(3) 0.006(4) C1 0.028(5) 0.033(6) 0.031(5) 0.020(5) 0.002(4) 0.014(5) C2 0.033(6) 0.023(5) 0.032(5) 0.017(5) 0.015(5) 0.012(5) _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 Se1 O1 1.650(5) . ? Se1 O2 1.670(5) . ? Se1 O3 1.820(6) . ? Se2 O4 1.679(5) . ? Se2 O5 1.683(5) . ? Se2 O6 1.746(6) . ? Se3 O7 1.655(6) . ? Se3 O8 1.675(6) . ? Se3 O3 1.834(6) . ? Zn1 O1 2.078(6) 2_666 ? Zn1 O8 2.101(6) 1_655 ? Zn1 O7 2.116(6) 2_676 ? Zn1 O4 2.120(5) . ? Zn1 O5 2.131(5) 2_665 ? Zn1 O2 2.137(6) . ? O1 Zn1 2.078(6) 2_666 ? O5 Zn1 2.131(5) 2_665 ? O6 H7 0.82 . ? O7 Zn1 2.116(6) 2_676 ? O8 Zn1 2.101(6) 1_455 ? N1 C2 1.456(13) . ? N1 C1 1.478(13) . ? N1 H1 0.90 . ? N1 H2 0.90 . ? C1 C2 1.520(13) 2 ? C1 H3 0.97 . ? C1 H4 0.97 . ? C2 C1 1.520(13) 2 ? C2 H5 0.97 . ? C2 H6 0.97 . ? 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 O1 Se1 O2 102.3(3) . . ? O1 Se1 O3 97.0(3) . . ? O2 Se1 O3 97.5(3) . . ? O4 Se2 O5 103.5(3) . . ? O4 Se2 O6 96.5(3) . . ? O5 Se2 O6 98.6(3) . . ? O7 Se3 O8 103.3(3) . . ? O7 Se3 O3 96.3(3) . . ? O8 Se3 O3 99.0(3) . . ? O1 Zn1 O8 88.8(2) 2_666 1_655 ? O1 Zn1 O7 177.7(2) 2_666 2_676 ? O8 Zn1 O7 92.1(2) 1_655 2_676 ? O1 Zn1 O4 84.7(2) 2_666 . ? O8 Zn1 O4 172.9(2) 1_655 . ? O7 Zn1 O4 94.6(2) 2_676 . ? O1 Zn1 O5 92.1(2) 2_666 2_665 ? O8 Zn1 O5 96.9(2) 1_655 2_665 ? O7 Zn1 O5 85.7(2) 2_676 2_665 ? O4 Zn1 O5 86.0(2) . 2_665 ? O1 Zn1 O2 95.1(2) 2_666 . ? O8 Zn1 O2 83.5(2) 1_655 . ? O7 Zn1 O2 87.2(2) 2_676 . ? O4 Zn1 O2 94.4(2) . . ? O5 Zn1 O2 172.9(2) 2_665 . ? Se1 O1 Zn1 113.1(3) . 2_666 ? Se1 O2 Zn1 131.5(3) . . ? Se1 O3 Se3 118.9(3) . . ? Se2 O4 Zn1 117.3(3) . . ? Se2 O5 Zn1 114.8(3) . 2_665 ? Se2 O6 H7 109.5(2) . . ? Se3 O7 Zn1 121.3(3) . 2_676 ? Se3 O8 Zn1 117.1(3) . 1_455 ? C2 N1 C1 110.5(8) . . ? C2 N1 H1 109.5(5) . . ? C1 N1 H1 109.5(5) . . ? C2 N1 H2 109.5(5) . . ? C1 N1 H2 109.5(5) . . ? H1 N1 H2 108.1 . . ? N1 C1 C2 109.5(8) . 2 ? N1 C1 H3 109.8(5) . . ? C2 C1 H3 109.8(6) 2 . ? N1 C1 H4 109.8(5) . . ? C2 C1 H4 109.8(5) 2 . ? H3 C1 H4 108.2 . . ? N1 C2 C1 110.6(8) . 2 ? N1 C2 H5 109.5(5) . . ? C1 C2 H5 109.5(5) 2 . ? N1 C2 H6 109.5(5) . . ? C1 C2 H6 109.5(6) 2 . ? H5 C2 H6 108.1 . . ? _refine_diff_density_max 1.039 _refine_diff_density_min -1.769 _refine_diff_density_rms 0.322