# 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 'Daofeng Sun' _publ_contact_author_email DFSUN@SDU.EDU.CN _publ_section_title ; A porous Cu(I) hybrid inorganic-organic material with the CdSO4 structure type prepared via biphasic solvothermal reaction ; loop_ _publ_author_name 'Daofeng Sun.' 'Fangna Dai.' 'Haiyan He.' 'Tuoping Hu.' 'Xiaoliang Zhao.' # Attachment 'BPS-1.cif' data_test _database_code_depnum_ccdc_archive 'CCDC 738444' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H6 Cu O2' _chemical_formula_weight 173.65 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' O O 0.0106 0.0060 '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/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.183(4) _cell_length_b 10.025(2) _cell_length_c 6.6486(15) _cell_angle_alpha 90.00 _cell_angle_beta 105.274(4) _cell_angle_gamma 90.00 _cell_volume 1233.5(5) _cell_formula_units_Z 8 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 1524 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.870 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 3.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6257 _exptl_absorpt_correction_T_max 0.7242 _exptl_absorpt_process_details ? _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 3521 _diffrn_reflns_av_R_equivalents 0.0221 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 27.54 _reflns_number_total 1403 _reflns_number_gt 1180 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0402P)^2^+0.9875P] 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_number_reflns 1403 _refine_ls_number_parameters 108 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0759 _refine_ls_wR_factor_gt 0.0696 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _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 Cu1 Cu 0.0000 0.22672(5) 0.2500 0.03268(15) Uani 1 2 d S . . Cu2 Cu 0.0000 0.0000 0.0000 0.04616(18) Uani 1 2 d S . . O1 O 0.08719(9) 0.24913(19) 0.1855(3) 0.0364(4) Uani 1 1 d . . . O2 O 0.08478(10) 0.0762(2) -0.0236(3) 0.0479(5) Uani 1 1 d . . . C1 C 0.11357(11) 0.1779(2) 0.0684(3) 0.0236(5) Uani 1 1 d . . . C2 C 0.18486(11) 0.2183(2) 0.0350(3) 0.0193(4) Uani 1 1 d . . . C3 C 0.24794(11) 0.1731(2) 0.1760(3) 0.0204(4) Uani 1 1 d . . . C4 C 0.24456(16) 0.0872(3) 0.3580(4) 0.0349(6) Uani 1 1 d . . . H4B H 0.1987(18) 0.088(3) 0.383(5) 0.057(10) Uiso 1 1 d . . . H4A H 0.259(2) 0.005(3) 0.345(5) 0.056(11) Uiso 1 1 d . . . H4C H 0.283(2) 0.114(4) 0.484(7) 0.095(14) Uiso 1 1 d . . . C5 C 0.18554(11) 0.2947(2) -0.1394(3) 0.0212(4) Uani 1 1 d . . . C6 C 0.11603(15) 0.3459(4) -0.2811(5) 0.0422(7) Uani 1 1 d . . . H6B H 0.113(2) 0.341(5) -0.413(7) 0.091(14) Uiso 1 1 d . . . H6A H 0.079(2) 0.327(4) -0.242(6) 0.066(11) Uiso 1 1 d . . . H6C H 0.114(2) 0.436(5) -0.299(6) 0.085(14) Uiso 1 1 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 Cu1 0.0204(2) 0.0430(3) 0.0432(3) 0.000 0.02334(18) 0.000 Cu2 0.0305(3) 0.0482(3) 0.0705(4) -0.0237(2) 0.0322(2) -0.0271(2) O1 0.0250(9) 0.0437(11) 0.0503(11) -0.0136(8) 0.0270(8) -0.0097(7) O2 0.0361(10) 0.0502(12) 0.0699(13) -0.0295(10) 0.0361(9) -0.0292(9) C1 0.0159(10) 0.0285(11) 0.0306(12) -0.0020(9) 0.0132(8) -0.0054(9) C2 0.0145(9) 0.0210(10) 0.0265(11) -0.0065(8) 0.0125(8) -0.0069(7) C3 0.0208(10) 0.0200(10) 0.0246(11) -0.0029(8) 0.0135(8) -0.0041(8) C4 0.0349(14) 0.0382(15) 0.0369(14) 0.0121(11) 0.0185(12) -0.0016(11) C5 0.0155(10) 0.0237(11) 0.0264(11) -0.0037(8) 0.0091(8) -0.0032(8) C6 0.0211(13) 0.066(2) 0.0382(16) 0.0123(15) 0.0054(11) 0.0018(13) _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 O1 1.8465(17) 2 ? Cu1 O1 1.8465(17) . ? Cu1 Cu2 2.8159(6) . ? Cu1 Cu2 2.8159(6) 2 ? Cu2 O2 1.8404(17) 5 ? Cu2 O2 1.8404(17) . ? Cu2 Cu1 2.8159(6) 5 ? O1 C1 1.257(3) . ? O2 C1 1.241(3) . ? C1 C2 1.498(3) . ? C2 C5 1.393(3) . ? C2 C3 1.397(3) . ? C3 C5 1.398(3) 7 ? C3 C4 1.501(3) . ? C5 C3 1.398(3) 7 ? C5 C6 1.506(3) . ? 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 Cu1 O1 166.02(12) 2 . ? O1 Cu1 Cu2 112.10(7) 2 . ? O1 Cu1 Cu2 79.65(6) . . ? O1 Cu1 Cu2 79.65(6) 2 2 ? O1 Cu1 Cu2 112.10(7) . 2 ? Cu2 Cu1 Cu2 72.35(2) . 2 ? O2 Cu2 O2 180.00(18) 5 . ? O2 Cu2 Cu1 98.47(6) 5 . ? O2 Cu2 Cu1 81.53(6) . . ? O2 Cu2 Cu1 81.53(6) 5 5 ? O2 Cu2 Cu1 98.47(6) . 5 ? Cu1 Cu2 Cu1 180.000(11) . 5 ? C1 O1 Cu1 127.73(15) . . ? C1 O2 Cu2 125.98(15) . . ? O2 C1 O1 124.9(2) . . ? O2 C1 C2 117.04(19) . . ? O1 C1 C2 118.06(19) . . ? C5 C2 C3 122.72(19) . . ? C5 C2 C1 118.78(19) . . ? C3 C2 C1 118.45(19) . . ? C2 C3 C5 118.54(19) . 7 ? C2 C3 C4 120.89(19) . . ? C5 C3 C4 120.5(2) 7 . ? C2 C5 C3 118.7(2) . 7 ? C2 C5 C6 120.5(2) . . ? C3 C5 C6 120.7(2) 7 . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.352 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.073