Photoluminescent and photovoltaic properties observed in a zinc borate Zn2(OH)BO3Electronic supplementary information (ESI) available: Crystallographic details and ORTEP plot of the asymmetric unit of Zn2(OH)BO3. XPS and IR spectra and DT?TGA curves for Zn2(OH)BO3. See http://www.rsc.org/suppdata/jm/b3/b305968e/
Yu, Zhen-Tao; Xu, Jin-Jie; Jiang, Yu-Sheng; Shi, Zhan; Guo, Ying; Wang, De-Jun; Chen, Jie-Sheng; Journal of Materials Chemistry 13 (2003) 2227–; doi:10.1039/b305968e

data_7204693
_publ_section_title
;
 Photoluminescent and photovoltaic properties observed in a zinc borate
 Zn2(OH)BO3Electronic supplementary information (ESI) available:
 Crystallographic details and ORTEP plot of the asymmetric unit of
 Zn2(OH)BO3. XPS and IR spectra and DT?TGA curves for Zn2(OH)BO3. See
 http://www.rsc.org/suppdata/jm/b3/b305968e/
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2227
_journal_paper_doi               10.1039/b305968e
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'B H O4 Zn2'
_chemical_formula_weight         206.56
_chemical_name_common            zn2(oh)bo3
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.786(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7222(5)
_cell_length_b                   4.9314(3)
_cell_length_c                   6.8872(4)
_cell_measurement_temperature    293(2)
_cell_volume                     192.07(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            945
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    12.347
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.1915
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                543
_reflns_number_total             555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305968e.txt
_cod_data_source_block           Zn2(OH)BO3
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'H B O4 Zn2'
_cod_database_code               7204693