Rubidium metaborate, Rb~3~B~3~O~6~
Sabine Schmid; Wolfgang Schnick; Acta Crystallographica Section C 60 (2004) i69–i70; doi:10.1107/S0108270104010066

data_2014187
_publ_section_title
;
 Rubidium metaborate, Rb~3~B~3~O~6~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270104010066
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb3 B3 O6'
_chemical_formula_moiety         'Rb3 B3 O6'
_chemical_formula_sum            'B3 O6 Rb3'
_chemical_formula_weight         384.85
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.1572(19)
_cell_length_b                   13.1572(19)
_cell_length_c                   7.7434(15)
_cell_measurement_reflns_used    8606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.250
_cell_measurement_theta_min      3.134
_cell_volume                     1160.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
PLATON (Spek, 2003) and WinGX (Farrugia, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5001
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.873
_exptl_absorpt_correction_T_max  0.1538
_exptl_absorpt_correction_T_min  0.0557
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  X-SHAPE  (Stoe & Cie, 1999),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.399
_refine_ls_extinction_coef       0.00105(19)
_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   1.221
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+8.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                226
_reflns_number_total             231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -R32"c
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               2014187
_cod_database_fobs_code          2014187