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_4116681
_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            'C11 H16 Cl Cr Ga N2 O5'
_chemical_formula_weight         413.43
_chemical_name_systematic
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 80.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.059(4)
_cell_length_b                   16.084(7)
_cell_length_c                   11.835(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1701.3(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3169
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.397
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.242
_refine_ls_goodness_of_fit_obs   1.291
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         0.075
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_obs         0.1113
_reflns_number_observed          2496
_reflns_number_total             2973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9716463_1.cif
_cod_data_source_block           fite
_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^)+(0.0646P)^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^)+(0.0646P)^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               4116681