The new silver borate Ag3B5O9
Sohr, Gerhard; Falkowski, Viktoria; Huppertz, Hubert; Journal of Solid State Chemistry 225 (2015) 114–119; doi:10.1016/j.jssc.2014.12.002

data_1562013
_publ_section_title
;
 The new silver borate Ag3B5O9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              114
_journal_page_last               119
_journal_paper_doi               10.1016/j.jssc.2014.12.002
_journal_volume                  225
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Ag3 B5 O9'
_chemical_formula_sum            'Ag3 B5 O9'
_chemical_formula_weight         521.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7473(13)
_cell_length_b                   9.4352(19)
_cell_length_c                   11.035(2)
_cell_measurement_reflns_used    18789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.785
_cell_measurement_theta_min      0.998
_cell_volume                     702.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material
'enCIFer (Allen et al., 2004) and SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.722
_diffrn_reflns_theta_min         2.840
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Z. Otwinowski, W. Minor, Vol. 276: Macromolecular Crystallography A, p.307-326, 1997, Academic Press (New York).'
_exptl_crystal_colour            'pink transparent'
_exptl_crystal_density_diffrn    4.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details
;
 Flack x determined using 1150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.3789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3150
_reflns_number_total             3740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-225-114.cif
_cod_data_source_block           Ag3B5O9
_cod_database_code               1562013
_shelx_hkl_checksum              47594