Synthesis and Structure of the First Tetranuclear Organolanthanide Cluster Containing aμ4-Imido Group
Xie, Zuowei; Wang, Shaowu; Yang, Qingchuan; Mak, Thomas C. W.; Organometallics 18 (1999) 1578–; doi:10.1021/om981002j

data_4077752
_publ_section_title
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 Synthesis and Structure of the First Tetranuclear Organolanthanide
 Cluster Containing a\m4-Imido Group
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_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1578
_journal_paper_doi               10.1021/om981002j
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C56 H77 Cl2 Er4 N5 O3 Si4'
_chemical_formula_weight         1720.53
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5280(12)
_cell_length_b                   19.1010(11)
_cell_length_c                   15.1040(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6210.9(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS-IIc'
_diffrn_measurement_method       'oscillation frame'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8935
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    5.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.000031(7)
_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   1.137
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+18.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1182
_refine_ls_wR_factor_obs         0.1124
_reflns_number_observed          2628
_reflns_number_total             2884
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om981002j.cif
_cod_data_source_block           cluster_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+18.6900P] 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^)+(0.0440P)^2^+18.6900P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4077752