Proton-stabilized three-dimensional anionic framework in H[Zn~6~O~2~(BO~3~)~3~]
Massa, Werner; Yakubovich, Olga V.; Dimitrova, Olga V.; Acta Crystallographica Section C 62 (2006) i106–i108; doi:10.1107/S0108270106041023

data_2015708
_publ_section_title
;
 Proton-stabilized three-dimensional anionic framework in
 H[Zn~6~O~2~(BO~3~)~3~]
;
_journal_coeditor_code           SQ3040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i106
_journal_page_last               i108
_journal_paper_doi               10.1107/S0108270106041023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'H[Zn6 O2 (B O3)3]'
_chemical_formula_moiety         'B3 H O11 Zn6'
_chemical_formula_sum            'B3 H O11 Zn6'
_chemical_formula_weight         601.66
_chemical_name_common            'zinc hydrogen borate oxide'
_chemical_name_systematic
;
zinc hydrogen borate oxide
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.1558(5)
_cell_length_b                   8.1558(5)
_cell_length_c                   26.171(4)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      2.32
_cell_volume                     1507.6(3)
_computing_cell_refinement       'Win-Cell in X-AREA'
_computing_data_collection       'Win-Xpose in X-AREA (Stoe & Cie, 2000)'
_computing_data_reduction        'Win-Integrate in X-AREA'
_computing_molecular_graphics    'DIAMOND (Brandenburg 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            3364
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.144
_exptl_absorpt_correction_T_max  0.1036
_exptl_absorpt_correction_T_min  0.0473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       0.00133(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0200P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                516
_reflns_number_total             541
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sq3040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2015708
_cod_database_fobs_code          2015708