Reactivity and Derivatization of Five-Coordinate, Chelated Aluminum
Miguel-Angel Munoz-Hernandez; Timothy S. Keizer; Pingrong Wei; Sean Parkin; David A. Atwood; Inorganic Chemistry 40 (2001) 6782–6787; doi:10.1021/ic010759r

data_4320737
_publ_section_title
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 Reactivity and Derivatization of Five-Coordinate, Chelated Aluminum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6782
_journal_page_last               6787
_journal_paper_doi               10.1021/ic010759r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H65 Al N2 O3 Si'
_chemical_formula_weight         869.17
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2325(11)
_cell_length_b                   14.2271(8)
_cell_length_c                   19.3777(11)
_cell_measurement_temperature    298(2)
_cell_volume                     4997.2(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14703
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.283
_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_restrained_S_obs      1.305
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1472
_refine_ls_wR_factor_obs         0.1410
_reflns_number_observed          4167
_reflns_number_total             4634
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010759r_1.cif
_cod_data_source_block           j
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320737