Novel Cyclopentadienyl-Free Organolanthanides: The First Examples of Five-Membered Amidolanthanide Heterocycles
Syed A. A. Shah; Hendrik Dorn; Herbert W. Roesky; Paolo Lubini; Hans-Georg Schmidt; Inorganic Chemistry 36 (1997) 1102–1106; doi:10.1021/ic961033b

data_4323346
_publ_section_title
;
 Novel Cyclopentadienyl-Free Organolanthanides: The First Examples of
 Five-Membered Amidolanthanide Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1102
_journal_page_last               1106
_journal_paper_doi               10.1021/ic961033b
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C48 H76 Cl2 Gd2 N4 O4 Si4'
_chemical_formula_weight         1270.88
_chemical_name_systematic
;
 ?
;
_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                 105.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.913(13)
_cell_length_b                   12.914(9)
_cell_length_c                   16.434(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2843(4)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26361
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.532
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+3.1099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0720
_refine_ls_wR_factor_obs         0.0694
_reflns_number_observed          4450
_reflns_number_total             4836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961033b_2.cif
_cod_data_source_block           5
_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^)+(0.0398P)^2^+3.1099P] 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^)+(0.0398P)^2^+3.1099P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323346