Bridged Aminotroponiminate Complexes of Lanthanum
Peter W. Roesky; Inorganic Chemistry 37 (1998) 4507–4511; doi:10.1021/ic980474n

data_4323008
_publ_contact_author
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        Peter W. Roesky
        Institut f\"ur Anorganische Chemie
        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 Lanthanum
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4507
_journal_page_last               4511
_journal_paper_doi               10.1021/ic980474n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C77 H100 La2 N12 O2'
_chemical_formula_weight         1503.51
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.000(10)
_cell_angle_beta                 102.211(8)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            4
_cell_length_a                   19.860(2)
_cell_length_b                   17.691(3)
_cell_length_c                   21.333(3)
_cell_measurement_temperature    203(2)
_cell_volume                     7325.6(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(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    0.1187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11506
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.204
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             3104
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.146
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0291P)^2^+11.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1592
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          7077
_reflns_number_total             11506
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980474n_2.cif
_cod_data_source_block           pr135a
_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^)+(
0.0291P)^2^+11.5142P] 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^)+( 0.0291P)^2^+11.5142P]
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        7325.8(17)
_cod_database_code               4323008