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_4320738
_publ_section_title
;
 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            'C49 H78 Al N3 O2 Si2'
_chemical_formula_weight         824.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9002(5)
_cell_length_b                   15.1173(8)
_cell_length_c                   31.5919(15)
_cell_measurement_temperature    298(2)
_cell_volume                     5205.8(4)
_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  0.2094
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17214
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.244
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             3600
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(22)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_obs          0.0737
_refine_ls_shift/esd_max         1.132
_refine_ls_shift/esd_mean        0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.3241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1807
_refine_ls_wR_factor_obs         0.1360
_reflns_number_observed          4475
_reflns_number_total             5558
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010759r_2.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.3241P] 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^)+(0.0563P)^2^+3.3241P] where P=(Fo^2^+2Fc^2^)/3'.

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

2020-09-02
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_database_code               4320738