A convenient route to anionic and cyclic aluminosiloxanes: crystal structures of [PyH][Al{OSiPh2(OSiPh2)2O}2] and the first twelve-membered organic aluminosilicate Al2Si4O6 ring
Gun'ko, Yurii K.; Reilly, Roisin; Kessler, Vadim G.; New Journal of Chemistry 25 (2001) 528–; doi:10.1039/b009556g

data_7052516
_publ_section_title
;
 A convenient route to anionic and cyclic aluminosiloxanes: crystal
 structures of [PyH][&#xE010;Al{OSiPh2(OSiPh2)2O&#xE011;}2] and the first
 twelve-membered organic aluminosilicate Al2Si4O6 ring
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              528
_journal_paper_doi               10.1039/b009556g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C60 H64 Al2 Cl2 O7 Si4'
_chemical_formula_weight         1134.33
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.911(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.275(4)
_cell_length_b                   16.322(4)
_cell_length_c                   16.560(4)
_cell_measurement_temperature    295(2)
_cell_volume                     3527.3(16)
_computing_cell_refinement       'BRUKER SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'BRUKER SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD 1K'
_diffrn_measurement_method       'Bruker SMART'
_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  0.1731
_diffrn_reflns_av_sigmaI/netI    0.1300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5251
_diffrn_reflns_theta_full        15.00
_diffrn_reflns_theta_max         15.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1192
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          1.963
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                710
_reflns_number_total             1420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009556g.txt
_cod_data_source_block           alsil1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052516