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_4323345
_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            'C39 H84 Cl2 Gd2 N4 O2 Si4'
_chemical_formula_weight         1138.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.57(3)
_cell_angle_beta                 111.31(3)
_cell_angle_gamma                90.67(3)
_cell_formula_units_Z            1
_cell_length_a                   10.321(2)
_cell_length_b                   11.116(2)
_cell_length_c                   13.434(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1356.0(6)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6013
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.7477
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       blocks
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4767
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_obs          0.0233
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_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0634
_refine_ls_wR_factor_obs         0.0633
_reflns_number_observed          4760
_reflns_number_total             4767
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961033b_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.0031P] 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^)+(0.0356P)^2^+2.0031P] 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        1356.1(5)
_cod_database_code               4323345