Bridged Aminotroponiminate Complexes of the Lanthanides
Peter W. Roesky; Markus R. Bürgstein; Inorganic Chemistry 38 (1999) 5629–5632; doi:10.1021/ic990533c

data_4322427
_publ_contact_author
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        Peter W. Roesky
        Universit\"at Karlsruhe
        Engesserstr. Geb.30.45
        76128 Karlsruhe
        Bundesrepublik Deutschland
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_publ_contact_author_email       roesky@achibm6.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '049 721 661921'
_publ_contact_author_phone       '049 721 608-2855'
_publ_section_title
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 Bridged Aminotroponiminate Complexes of the Lanthanides
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5629
_journal_page_last               5632
_journal_paper_doi               10.1021/ic990533c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C14 H12 O4 S'
_chemical_formula_weight         276.30
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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(2)
_cell_angle_beta                 96.242(11)
_cell_angle_gamma                90.000(13)
_cell_formula_units_Z            4
_cell_length_a                   7.8987(8)
_cell_length_b                   14.976(2)
_cell_length_c                   10.7734(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1266.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI IV'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1673
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.262
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             576
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0392
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1160
_refine_ls_wR_factor_obs         0.1109
_reflns_number_observed          1631
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990533c_1.cif
_cod_data_source_block           2-(tosyloxo)tropone
_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^)+(
0.1000P)^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^)+( 0.1000P)^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 
;
_cod_original_cell_volume        1266.9(3)
_cod_database_code               4322427