Organic-Soluble Cyclic and Cage Alkylaluminophosphates: X-ray Crystal Structure of [(tBu)2Al(μ2-O)2P(OSiMe3)2]2
Mark R. Mason; R. Mark Matthews; Mark S. Mashuta; John F. Richardson; Inorganic Chemistry 35 (1996) 5756–5757; doi:10.1021/ic960619v

data_4323916
_publ_contact_author
;
Mark R. Mason
Department of Chemistry and Center for Chemical Catalysis
University of Louisville
Louisville
KY 40292
USA
;
_publ_contact_author_email       ' MRMASO01@homer.lousiville.edu '
_publ_contact_author_fax         (502)852-8149
_publ_contact_author_phone       '(502)852-6612 '
_publ_section_title
;
 Organic-Soluble Cyclic and Cage Alkylaluminophosphates: X-ray Crystal
 Structure of [(tBu)2Al(\m2-O)2P(OSiMe3)2]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5756
_journal_page_last               5757
_journal_paper_doi               10.1021/ic960619v
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C28 H72 Al2 O8 P2 Si4 '
_chemical_formula_sum            'C28 H72 Al2 O8 P2 Si4'
_chemical_formula_weight         765.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Jun 12 03:18:35 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 118.26(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.040(12)
_cell_length_b                   12.778(9)
_cell_length_c                   20.298(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      30.0
_cell_volume                     4807(6)
_computing_cell_refinement       'Enraf Nonius Diffractometer Control'
_computing_data_collection       'Enraf Nonius Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_orient_matrix_UB_11      0.03040
_diffrn_orient_matrix_UB_12      0.05133
_diffrn_orient_matrix_UB_13      0.03968
_diffrn_orient_matrix_UB_21      0.02419
_diffrn_orient_matrix_UB_22      -0.05895
_diffrn_orient_matrix_UB_23      0.03555
_diffrn_orient_matrix_UB_31      0.03745
_diffrn_orient_matrix_UB_32      -0.00375
_diffrn_orient_matrix_UB_33      -0.01701
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4564
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -13.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.62
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       block
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   1.712
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2007
_reflns_number_total             4490
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic960619v.cif
_cod_data_source_block           COMPOUND#1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4806(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C28 H72 Al2 O8 P2 Si4 '
_cod_database_code               4323916