(THF)8Ln8E6(EPh)12 Cluster Reactivity: Systematic Control of Ln, E, EPh, and Neutral Donor Ligands
Deborah Freedman; Thomas J. Emge; John G. Brennan; Inorganic Chemistry 38 (1999) 4400–4404; doi:10.1021/ic9905493

data_4322291
_publ_contact_author             'J. G. Brennan'
_publ_contact_author_fax         (732)-445-5312
_publ_section_title
;
 (THF)8Ln8E6(EPh)12 Cluster Reactivity: Systematic Control of Ln, E, EPh,
 and Neutral Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4400
_journal_page_last               4404
_journal_paper_doi               10.1021/ic9905493
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C116 H148 O11 S12 Se6 Sm8'
_chemical_formula_weight         3779.62
_chemical_name_systematic        (THF)8Sm8Se6(SPh)12,3(THF)
_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-97
_cell_angle_alpha                103.04(4)
_cell_angle_beta                 94.71(4)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   17.637(7)
_cell_length_b                   18.337(5)
_cell_length_c                   20.466(12)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      12.5
_cell_volume                     6397(5)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'XPMA/ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(5)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       \w-scans
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11896
_diffrn_reflns_theta_full        20.02
_diffrn_reflns_theta_max         20.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.5920
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELX-76 (Sheldrick, 1976)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.000073(17)
_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_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     2011
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                9795
_reflns_number_total             11727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9905493_3.cif
_cod_data_source_block           smsphse
_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^)+(0.0400P)^2^+60.0000P] 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^)+(0.0400P)^2^+60.0000P] 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               4322291