Crystallization of aluminum polycation sulfates: transformation of tetrahedral crystals into block crystals in aqueous solutions
An, Guangyu; Jiang, Yuqian; Xi, Jinyang; Liu, Libing; Wang, Pin; Xiao, Feng; Wang, Dongsheng; CrystEngComm 21 (2019) 202–; doi:10.1039/C8CE01571F

data_7231865
_publ_section_title
;
 Crystallization of aluminum polycation sulfates: transformation of
 tetrahedral crystals into block crystals in aqueous solutions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              202
_journal_paper_doi               10.1039/C8CE01571F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         Na(H2O)3[AlO4Al12(OH)24(H2O)12](SO4)4.11H2O
_chemical_formula_sum            'Al13 H12 Na O70 S4'
_chemical_formula_weight         1634.07
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.779(2)
_cell_length_b                   17.779(2)
_cell_length_c                   17.779(2)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      1.9840
_cell_volume                     5619.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku AFC-10/Saturn'
_diffrn_measurement_method       'multi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10441
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.453
_refine_ls_abs_structure_details
;
 Flack x determined using 302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         663
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1741P)^2^+7.3687P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2358
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                662
_reflns_number_total             663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01571f2.cif
_cod_data_source_block           bww17088
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231864--7231865.cif.
;
_cod_original_cell_volume        5620(2)
_cod_database_code               7231865
_shelxl_version_number           2013-2
_shelx_res_checksum              62476