Nonasodium Bis(hexahydroxoaluminate) Trihydroxide Hexahydrate
Zabel, V.; Schneider, M.; Weinberger, M.; Gessner, W.; Acta Crystallographica Section C 52 (1996) 747–749; doi:10.1107/S0108270195015277

data_2004757
_publ_section_title
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 Nonasodium Bis(hexahydroxoaluminate) Trihydroxide Hexahydrate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              747
_journal_page_last               749
_journal_paper_doi               10.1107/S0108270195015277
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Na9 [Al (O H)6]2 (O H)3 , 6H2 O'
_chemical_formula_sum            'Al2 H27 Na9 O21'
_chemical_formula_weight         624.07
_chemical_name_systematic
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Nonasodium Bis(hexahydroxoaluminate) Trihydroxide Hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELX
_cell_angle_alpha                74.29(2)
_cell_angle_beta                 87.43(2)
_cell_angle_gamma                70.66(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6940(10)
_cell_length_b                   11.344(2)
_cell_length_c                   11.636(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1041.1(4)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf Nonius, 1989)'
_computing_data_reduction        'MolEN (Enraf Nonius, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement
'SHELXL93 (Sheldrick, 1993); XTAL3.2 (Hall & Stewart, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius turbo-CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\q 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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6434
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'slightly opaque blocks'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0823
_refine_ls_wR_factor_obs         0.0728
_reflns_number_observed          4202
_reflns_number_total             6068
_reflns_observed_criterion       >2sigma(F)
_cod_data_source_file            jz1084.cif
_cod_data_source_block           NA9
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.2034P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.2034P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'Al2 Na9 O21 H27'
_cod_database_code               2004757