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_7011816
_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            'C0.65 H1.22 Al0.04 O0.09'
_chemical_formula_weight         11.62
_chemical_name_systematic
; 
? 
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_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            92
_cell_length_a                   8.455(2)
_cell_length_b                   12.306(3)
_cell_length_c                   16.489(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1659.7(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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4275
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             588
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.991
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1848
_refine_ls_wR_factor_obs         0.1712
_reflns_number_observed          1444
_reflns_number_total             2107
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204281a.txt
_cod_data_source_block           arb
_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^)+(0.1176P)^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^)+(0.1176P)^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        1659.7(6)
_cod_database_code               7011816