Transition Metal Coordinated Al(X)L2 and Ga(X)L2 Fragments
Roland A. Fischer; Markus M. Schulte; Jurij Weiss; Laszlo Zsolnai; Albrecht Jacobi; Gottfried Huttner; Gernot Frenking; Christian Boehme; Sergei F. Vyboishchikov; Journal of the American Chemical Society 120 (1998) 1237–1248; doi:10.1021/ja9716463

data_4116682
_publ_section_title
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 Transition Metal Coordinated Al(X)L2 and Ga(X)L2 Fragments
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1237
_journal_page_last               1248
_journal_paper_doi               10.1021/ja9716463
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C12 H18 Al Cl N2 O5 W'
_chemical_formula_weight         516.56
_chemical_name_systematic
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_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   23.990(6)
_cell_length_b                   9.044(3)
_cell_length_c                   15.871(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3443.5(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3777
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    6.937
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0739
_reflns_number_observed          2457
_reflns_number_total             3777
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9716463_2.cif
_cod_data_source_block           juri
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'ORTHOROMBIC' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^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^)+(0.0360P)^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_database_code               4116682