1,4-Dioxobenzene compounds of aluminium
van Poppel, Laura H.; Bott, Simon G.; Barron, Andrew R.; Journal of the Chemical Society, Dalton Transactions  (2002) 3327–; doi:10.1039/b204281a

data_7011814
_publ_section_title
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 1,4-Dioxobenzene compounds of aluminium
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_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3327
_journal_paper_doi               10.1039/b204281a
_journal_year                    2002
_chemical_formula_sum            'C16 H25 Al N O'
_chemical_formula_weight         274.35
_chemical_name_systematic
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? 
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_space_group_IT_number           14
_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                 100.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.621(2)
_cell_length_b                   12.516(3)
_cell_length_c                   16.124(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1708.4(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4377
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             596
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.910
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1302
_refine_ls_wR_factor_obs         0.1166
_reflns_number_observed          1102
_reflns_number_total             1990
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204281a.txt
_cod_data_source_block           sgb
_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^)+(0.0640P)^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^)+(0.0640P)^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 
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_cod_original_cell_volume        1708.5(6)
_cod_database_code               7011814