Pentaaquahydroxoscandium(III) dibromide, [Sc(H~2~O)~5~(OH)]Br~2~
Kolitsch, Uwe; Acta Crystallographica Section E 62 (2006) i122–i123; doi:10.1107/S1600536806013328

data_2209032
_publ_section_title
;
 Pentaaquahydroxoscandium(III) dibromide, [Sc(H~2~O)~5~(OH)]Br~2~
;
_journal_coeditor_code           WM2011
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i122
_journal_page_last               i123
_journal_paper_doi               10.1107/S1600536806013328
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sc (H2 O)5 (O H)]2 Br4'
_chemical_formula_structural     '[Sc (H2 O)5 (O H)]2 Br4'
_chemical_formula_sum            'Br4 H22 O12 Sc2'
_chemical_formula_weight         623.76
_chemical_name_common            'scandium hydrate hydroxide bromide'
_chemical_name_systematic
;
Pentaaquahydroxoscandium(III) dibromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.12(3)
_cell_angle_beta                 114.56(3)
_cell_angle_gamma                101.33(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4120(10)
_cell_length_b                   8.368(2)
_cell_length_c                   8.627(2)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.00
_cell_volume                     468.3(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski <i>et al.</i>,  2003)'
_computing_molecular_graphics
'ATOMS (Dowty, 1999) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8112
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.294
_exptl_absorpt_correction_T_max  0.4567
_exptl_absorpt_correction_T_min  0.3010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.870
_refine_ls_extinction_coef       0.0166(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.034P)^2^+0.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3219
_reflns_number_total             4082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2011.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_iupac      '[Sc (H2 O)5 (O H)] Br2'
_cod_original_formula_sum        'Br2 H11 O6 Sc'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     311.87
_cod_database_code               2209032
_cod_database_fobs_code          2209032