Aluminophosphonate clusters: a new architecture
Thierry Azaïs; Christian Bonhomme; Laure Bonhomme-Coury; Guido Kickelbick; Dalton Trans.  (2003) 3158–3159; doi:10.1039/b305982k

data_7013265
_publ_section_title
;
 Aluminophosphonate clusters: a new architecture
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3158
_journal_page_last               3159
_journal_paper_doi               10.1039/b305982k
_journal_year                    2003
_chemical_formula_sum            'C40 H81 Al2.5 Cl2.5 O14 P2'
_chemical_formula_weight         1003.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   20.56(2)
_cell_length_b                   22.659(16)
_cell_length_c                   24.35(3)
_cell_measurement_temperature    213(2)
_cell_volume                     11344(2)
_computing_cell_refinement       'Saint (Bruker-AXS, 1997)'
_computing_data_collection       'Smart (Bruker-AXS, 1997)'
_computing_data_reduction        'Saint (Bruker-AXS, 1997)'
_computing_molecular_graphics    'Shelxtl V5.1 (Bruker_AXS, 1998)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       \w-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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28386
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(12)
_refine_ls_extinction_coef       0.00082(19)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.469
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1679P)^2^+14.8217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                7672
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305982k.txt
_cod_data_source_block           paris2
_cod_original_cell_volume        11344(20)
_cod_original_formula_sum        'C40 H81 Al2.50 Cl2.50 O14 P2'
_cod_database_code               7013265