Na5[MB24O34(OH)12].nH2O (M = Cr3+, Al3+): Unprecedented Spherelike Polyborate Clusters from Boric Acid Flux Synthesis
Tao Yang; Junliang Sun; Lars Eriksson; Guobao Li; Xiaodong Zou; Fuhui Liao; Jianhua Lin; Inorganic Chemistry 47 (2008) 3228–3233; doi:10.1021/ic702244w

data_4304690
_publ_section_title
;
Na5[MB24O34(OH)12].nH2O (M = Cr3+, Al3+): Unprecedented Spherelike
Polyborate Clusters from Boric Acid Flux Synthesis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3228
_journal_page_last               3233
_journal_paper_doi               10.1021/ic702244w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'B96 Cr4 Na20 H100 O210'
_chemical_formula_sum            'B24 Cr H25 Na5 O52.5'
_chemical_formula_weight         1291.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.644(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4549(3)
_cell_length_b                   11.1976(2)
_cell_length_c                   21.2403(3)
_cell_measurement_temperature    100
_cell_volume                     4137.85(12)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'APEX-CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                7578
_reflns_number_total             13402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702244w-file003.cif
_cod_data_source_block           NaCrB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'B24 Cr H25 Na5 O52.50'
_cod_database_code               4304690