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_7020339
_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         'C18 H18 In N2 O12 P2, (Cl O4), 4(H2 O)'
_chemical_formula_sum            'C18 H26 Cl In N2 O20 P2'
_chemical_formula_weight         802.62
_chemical_name_common            (((PhthalOH)In(H2O))ClO4)N
_chemical_name_systematic
;
?
;
_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_method           SHELXL-97
_cell_angle_alpha                75.595(4)
_cell_angle_beta                 87.678(3)
_cell_angle_gamma                89.821(3)
_cell_formula_units_Z            1
_cell_length_a                   4.9622(2)
_cell_length_b                   10.0472(4)
_cell_length_c                   14.4552(6)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.9179
_cell_measurement_theta_min      3.1565
_cell_volume                     697.43(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12581
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0459P)^2^+0.7644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2356
_reflns_number_total             2506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt31280h.txt
_cod_data_source_block           ar325acb
_cod_database_code               7020339