First Keto-Functionalized Microporous Al-Based Metal-Organic Framework: [Al(OH)(O2C-C6H4-CO-C6H4-CO2)]
Helge Reinsch; Martin Krüger; Jerome Marrot; Norbert Stock; Inorganic Chemistry 52 (2013) 1854–1859; doi:10.1021/ic301961q

data_4333807
_publ_contact_author
;
      Pr N. Stock
      Institut f\"ur Anorganische Chemie
      Christian-Albrechts-Universit\"at zu Kiel
      Max-Eyth-Stra\&se 2
      D-24118 Kiel 
      Germany
;
_publ_contact_author_email       stock@ac.uni-kiel.de
_publ_contact_author_fax         '49(0)431 880 1775'
_publ_contact_author_phone       '49(0)431 880 1675'
_publ_section_title
;
 First Keto-Functionalized Microporous Al-Based Metal-Organic Framework:
 [Al(OH)(O2C-C6H4-CO-C6H4-CO2)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1854
_journal_page_last               1859
_journal_paper_doi               10.1021/ic301961q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C15 H9 Al O6'
_chemical_formula_sum            'C15 H9 Al O6'
_chemical_formula_weight         312.20
_chemical_name_common            CAU-8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/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            16
_cell_length_a                   13.0625(5)
_cell_length_b                   13.0625(5)
_cell_length_c                   52.565(2)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.90
_cell_measurement_theta_min      2.34
_cell_volume                     8969.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            44877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+2.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                1901
_reflns_number_total             3950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301961q_si_001.cif
_cod_data_source_block           CAU-8
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4333807