Crystallization of Keggin-Type Polyaluminum Species by Supramolecular Interactions with Disulfonate Anions
Abeysinghe, Samangi; Unruh, Daniel K.; Forbes, Tori Z.; Crystal Growth & Design 12 (2012) 2044–; doi:10.1021/cg3000087

data_4505970
_publ_section_title
;
 Crystallization of Keggin-Type Polyaluminum Species by Supramolecular
 Interactions with Disulfonate Anions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2044
_journal_paper_doi               10.1021/cg3000087
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C60 H36 Al26 O114 S12'
_chemical_formula_weight         3667.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-10T16:34:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.216(5)
_cell_angle_beta                 112.494(5)
_cell_angle_gamma                93.962(5)
_cell_formula_units_Z            1
_cell_length_a                   15.6751(17)
_cell_length_b                   17.9295(19)
_cell_length_c                   19.711(2)
_cell_measurement_reflns_used    823
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.58
_cell_volume                     4630.7(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.2122
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23453
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         17097
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2930
_reflns_number_gt                12487
_reflns_number_total             17097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000087_si_002.cif
_cod_data_source_block           finalal26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4630.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505970