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_4101372
_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            'C44 H78 Al Mg N3 O3 Si2'
_chemical_formula_weight         804.56
_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                 101.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.746(2)
_cell_length_b                   21.439(3)
_cell_length_c                   19.870(3)
_cell_measurement_temperature    133(2)
_cell_volume                     4900.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  IPDS2
_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  0.1283
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72419
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.9590
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                5254
_reflns_number_total             8441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064460prom20060623_112949.cif
_cod_data_source_block           rh
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4101372