Nonaaquayttrium(III) tris(bromate)
Alireza Abbasi; Eriksson, Lars; Acta Crystallographica Section E 62 (2006) m126–m128; doi:10.1107/S1600536806014176

data_2209030
_publ_section_title
;
 Nonaaquayttrium(III) tris(bromate)
;
_journal_coeditor_code           WM2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m126
_journal_page_last               m128
_journal_paper_doi               10.1107/S1600536806014176
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Y (H2 O)9] (Br O3)3'
_chemical_formula_moiety         'H18 O9 Y 3+ , 3Br O3 -'
_chemical_formula_sum            'Br3 H18 O18 Y'
_chemical_formula_weight         634.78
_chemical_name_systematic
;
Nonaaquayttrium(III) tris[bromate(V)]
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of cif file from SHELXL97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.7237(16)
_cell_length_b                   11.7237(16)
_cell_length_c                   6.6855(9)
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      5.1
_cell_volume                     795.78(19)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area-detector \f'
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.284
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0398P)^2^+3.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                311
_reflns_number_total             336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2008.cif
_cod_data_source_block           I
_cod_database_code               2209030
_cod_database_fobs_code          2209030