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_4331507
_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            'C66 H86 Se2 Sm2'
_chemical_formula_weight         1337.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
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_cell_angle_beta                 98.1180(10)
_cell_angle_gamma                97.3330(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3260(4)
_cell_length_b                   10.6832(4)
_cell_length_c                   14.8928(7)
_cell_measurement_temperature    163(2)
_cell_volume                     1489.77(11)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15797
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.5385
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            ruby_red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.22
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_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.129
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6949
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+4.7511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                6403
_reflns_number_total             6949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502170sup5.cif
_cod_data_source_block           dl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4331507