Aqueous compatibility of group IIIA monomers and Nb-polyoxoanions
Yu Hou; Todd Alam; Mark A. Rodriguez; May Nyman; Chem.Commun. 48 (2012) 6004–; doi:10.1039/c2cc31284k

data_7107818
_publ_section_title
;
 Aqueous compatibility of group IIIA monomers and Nb-polyoxoanions
;
_journal_name_full               Chem.Commun.
_journal_page_first              6004
_journal_paper_doi               10.1039/c2cc31284k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'Al H63 Nb18 O54, 31(O), 14(K)'
_chemical_formula_sum            'Al H63 K14 Nb18 O85'
_chemical_formula_weight         3670.26
_chemical_name_common            'potassium aluminium-octadecaniobate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.582(3)
_cell_length_b                   18.646(3)
_cell_length_c                   24.646(4)
_cell_measurement_reflns_used    365
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.28
_cell_volume                     8539(2)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71408
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.1937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.855
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.016
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         18424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+70.5333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                17206
_reflns_number_total             18424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31284k.txt
_cod_data_source_block           12oc191_p212121
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7107818