Synthesis and structures of a pentanuclear Al(III) phosphonate cage, an In(III) phosphonate polymer, and coordination compounds of the corresponding phosphonate ester with GaI3 and InCl3.
Richards, Anne F.; Beavers, Christine M.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11305–11310; doi:10.1039/c2dt31280h

data_7020338
_publ_section_title
;
 Synthesis and structures of a pentanuclear Al(III) phosphonate cage, an
 In(III) phosphonate polymer, and coordination compounds of the
 corresponding phosphonate ester with GaI3 and InCl3.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11305
_journal_page_last               11310
_journal_paper_doi               10.1039/c2dt31280h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
C60 H72 Al5 Cl6 N4 O26 P4, 1.5(C4 H8 O), Cl
;
_chemical_formula_sum            'C66 H84 Al5 Cl7 N4 O27.5 P4'
_chemical_formula_weight         1880.30
_chemical_name_common            ((PhtalMePO3)4Al5Cl6(thf)6)Cl(thf)1.5
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7048(4)
_cell_length_b                   15.5991(2)
_cell_length_c                   24.6674(5)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.6799
_cell_measurement_theta_min      2.5992
_cell_volume                     10199.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.40
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.40
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.40
;
_computing_molecular_graphics
;
SHELXTL 5.1, XP (Sheldrick, 1994),
OLEX2 (Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.;
Howard, J.A.K.; Puschmann, H.,2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3281
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18146
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         18146
_refine_ls_number_restraints     1106
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+10.7827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                12523
_reflns_number_total             18146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt31280h.txt
_cod_data_source_block           ar80cb
_cod_original_sg_symbol_H-M      'P 2 1 / c'
_cod_original_formula_sum        'C66 H84 Al5 Cl7 N4 O27.50 P4'
_cod_database_code               7020338