Soluble molecular compounds with the Mg-O-Al structural motif: a model approach for the fixation of organometallics on a MgO surface.
Nembenna, Sharanappa; Roesky, Herbert W; Mandal, Swadhin K; Oswald, Rainer B; Pal, Aritra; Herbst-Irmer, Regine; Noltemeyer, Mathias; Schmidt, Hans-Georg; Journal of the American Chemical Society 128 (2006) 13056–13057; doi:10.1021/ja064460p

data_4101373
_publ_section_title
;
 Soluble molecular compounds with the Mg-O-Al structural motif: a model
 approach for the fixation of organometallics on a MgO surface.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13056
_journal_page_last               13057
_journal_paper_doi               10.1021/ja064460p
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C68 H104 Al2 Mg N4 O4'
_chemical_formula_weight         1119.82
_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                 102.06(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   16.067(2)
_cell_length_b                   23.113(2)
_cell_length_c                   18.001(2)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.03
_cell_measurement_theta_min      2.812
_cell_volume                     6537.3(12)
_computing_cell_refinement       'Bruker SAINT (Version 7.12A, Bruker 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (Version 7.12A, Bruker 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Version 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45629
_diffrn_reflns_theta_full        59.16
_diffrn_reflns_theta_max         59.16
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9220
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0476P)^2^+2.5931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                6786
_reflns_number_total             9220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064460prom20060623_113113.cif
_cod_data_source_block           temp
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4101373