Synthesis, Structure, and Ligand-Based Reduction Reactivity of Trivalent Organosamarium Benzene Chalcogenolate Complexes (C5Me5)2Sm(EPh)(THF) and [(C5Me5)2Sm(μ-EPh)]2
Evans, William J.; Miller, Kevin A.; Lee, David S.; Ziller, Joseph W.; Inorganic Chemistry 44 (2005) 4326–4332; doi:10.1021/ic0502170

data_4331504
_publ_section_title
;
 Synthesis, Structure, and Ligand-Based Reduction Reactivity of Trivalent
 Organosamarium Benzene Chalcogenolate Complexes (C5Me5)2Sm(EPh)(THF) and
 [(C5Me5)2Sm(\m-EPh)]2
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4326
_journal_page_last               4332
_journal_paper_doi               10.1021/ic0502170
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H43 O Se Sm'
_chemical_formula_weight         648.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   17.3589(17)
_cell_length_b                   15.2692(15)
_cell_length_c                   21.463(2)
_cell_measurement_temperature    168(2)
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_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      168(2)
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  0.5118
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       'melted cube'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+17.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5141
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_cod_data_source_file            ic0502170sup2.cif
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_cod_depositor_comments
;
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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5689.0(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4331504