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_7107821
_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         'Ga Nb18 O54, 12(H2O),13(Cs), 2(Na)'
_chemical_formula_sum            'Cs13 Ga H24 Na2 Nb18 O66'
_chemical_formula_weight         4595.91
_chemical_name_common            'Cesium gallium-octadecaniobate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   none
_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                   16.8515(13)
_cell_length_b                   16.8515(13)
_cell_length_c                   28.919(3)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.5
_cell_volume                     8212.2(12)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66383
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    8.518
_exptl_absorpt_correction_T_max  0.3948
_exptl_absorpt_correction_T_min  0.1582
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             8232
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         7.892
_refine_diff_density_min         -3.599
_refine_diff_density_rms         0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0870P)^2^+283.7791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4514
_reflns_number_total             5147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31284k.txt
_cod_data_source_block           11jy202_tetragonal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        8212.1(12)
_cod_original_sg_symbol_H-M      P4(2)/ncm
_cod_original_formula_sum        'Cs13 H24 Ga Na2 Nb18 O66'
_cod_database_code               7107821