Supplementary Material (ESI) for Journal of Materials Chemistry This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Jie-Sheng Chen' 'Ying Guo' 'Yu-Sheng Jiang' 'Zhan Shi' 'De-Jun Wang' 'Jin-Jie Xu' 'Zhen-Tao Yu' _publ_contact_author_name 'Prof Jie-Sheng Chen' _publ_contact_author_address ; College of Chemistry Jilin University 119 Jiefang Road Changchun 130023 CHINA ; _publ_contact_author_phone 86-431-5671974 _publ_contact_author_fax 86-431-5671974 _publ_contact_author_email chemcj@mail.jlu.edu.cn _publ_requested_coeditor_name ? _publ_section_title ; Photoluminescent and photovoltaic properties observed in a zinc borate Zn2(OH)BO3 ; #========================================================================== data_Zn2(OH)BO3 _database_code_CSD 209200 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common zn2(oh)bo3 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H B O4 Zn2' _chemical_formula_weight 206.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.7222(5) _cell_length_b 4.9314(3) _cell_length_c 6.8872(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.786(4) _cell_angle_gamma 90.00 _cell_volume 192.07(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.572 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 196 _exptl_absorpt_coefficient_mu 12.347 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1915 _exptl_absorpt_correction_T_max 0.7083 _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 945 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 23.21 _reflns_number_total 555 _reflns_number_gt 543 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0560P)^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 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 -0.06(4) _refine_ls_number_reflns 555 _refine_ls_number_parameters 64 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0716 _refine_ls_wR_factor_gt 0.0714 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.107 _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 Zn1 Zn 0.44364(11) 0.93685(7) 0.35517(9) 0.0133(3) Uani 1 1 d . . . Zn2 Zn -0.07233(9) 0.95419(16) 0.12755(9) 0.0128(3) Uani 1 1 d . . . O1 O 0.1567(7) 1.1630(9) 0.3041(7) 0.0142(10) Uani 1 1 d . . . O2 O 0.3456(8) 0.5737(9) 0.4168(7) 0.0163(10) Uani 1 1 d . . . O3 O 0.5860(6) 0.9563(14) 0.1146(6) 0.0178(9) Uani 1 1 d . . . O4 O 0.0339(8) 0.5743(9) 0.1431(7) 0.0145(10) Uani 1 1 d . . . B1 B 0.1752(9) 0.446(2) 0.2907(9) 0.0113(12) Uani 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 Zn1 0.0172(4) 0.0054(4) 0.0158(4) 0.0004(5) -0.0020(3) -0.0002(4) Zn2 0.0162(4) 0.0053(4) 0.0156(4) -0.0005(4) -0.0012(3) -0.0005(4) O1 0.021(2) 0.001(2) 0.019(2) -0.0007(19) -0.0025(19) 0.0014(19) O2 0.023(2) 0.006(2) 0.019(2) 0.002(2) -0.002(2) 0.0005(18) O3 0.0166(18) 0.017(2) 0.0200(19) 0.002(3) 0.0034(16) -0.001(2) O4 0.020(2) 0.008(2) 0.014(2) -0.0039(18) 0.000(2) 0.0005(19) B1 0.010(3) 0.011(3) 0.014(3) -0.005(5) 0.003(3) -0.001(4) _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 Zn1 O2 1.943(5) . ? Zn1 O2 1.949(5) 2_656 ? Zn1 O3 1.957(4) . ? Zn1 O1 1.971(4) . ? Zn1 Zn2 3.1254(8) . ? Zn2 O1 1.942(5) . ? Zn2 O3 1.943(4) 1_455 ? Zn2 O4 1.968(4) . ? Zn2 O4 2.000(4) 2 ? O1 B1 1.402(12) 1_565 ? O2 B1 1.359(9) . ? O2 Zn1 1.949(5) 2_646 ? O3 Zn2 1.943(4) 1_655 ? O4 B1 1.356(9) . ? O4 Zn2 2.000(4) 2_545 ? B1 O1 1.402(12) 1_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 O2 Zn1 O2 107.87(15) . 2_656 ? O2 Zn1 O3 113.7(2) . . ? O2 Zn1 O3 112.26(19) 2_656 . ? O2 Zn1 O1 107.45(19) . . ? O2 Zn1 O1 110.1(2) 2_656 . ? O3 Zn1 O1 105.3(2) . . ? O2 Zn1 Zn2 81.53(14) . . ? O2 Zn1 Zn2 144.66(14) 2_656 . ? O3 Zn1 Zn2 93.30(11) . . ? O1 Zn1 Zn2 36.66(14) . . ? O1 Zn2 O3 127.2(2) . 1_455 ? O1 Zn2 O4 107.30(18) . . ? O3 Zn2 O4 107.9(2) 1_455 . ? O1 Zn2 O4 105.49(19) . 2 ? O3 Zn2 O4 102.04(18) 1_455 2 ? O4 Zn2 O4 104.82(15) . 2 ? O1 Zn2 Zn1 37.32(13) . . ? O3 Zn2 Zn1 152.85(12) 1_455 . ? O4 Zn2 Zn1 71.71(13) . . ? O4 Zn2 Zn1 104.23(13) 2 . ? B1 O1 Zn2 122.4(4) 1_565 . ? B1 O1 Zn1 120.3(3) 1_565 . ? Zn2 O1 Zn1 106.0(2) . . ? B1 O2 Zn1 119.5(5) . . ? B1 O2 Zn1 130.5(5) . 2_646 ? Zn1 O2 Zn1 109.4(2) . 2_646 ? Zn2 O3 Zn1 120.4(2) 1_655 . ? B1 O4 Zn2 129.1(5) . . ? B1 O4 Zn2 115.0(4) . 2_545 ? Zn2 O4 Zn2 108.0(2) . 2_545 ? O4 B1 O2 123.3(9) . . ? O4 B1 O1 118.2(6) . 1_545 ? O2 B1 O1 118.3(6) . 1_545 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.21 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.588 _refine_diff_density_min -0.939 _refine_diff_density_rms 0.182 #============================================================END