Divalent Samarium Compounds with Heavier Chalcogenolate (EPh; E = Se, Te) Ligands
Deborah Freedman; Anna Kornienko; Thomas J. Emge; John G. Brennan; Inorganic Chemistry 39 (2000) 2168–2171; doi:10.1021/ic9913278

data_4320945
_publ_contact_author_address
;
 Department of Chemistry
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A.
;
_publ_contact_author_fax         (732)-445-5312
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Divalent Samarium Compounds with Heavier Chalcogenolate (EPh; E = Se, Te)
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2168
_journal_page_last               2171
_journal_paper_doi               10.1021/ic9913278
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H44 O3 Se4 Sm Zn'
_chemical_formula_weight         1056.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 114.81(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.666(2)
_cell_length_b                   16.270(3)
_cell_length_c                   12.002(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      13.9
_cell_volume                     1890.5(8)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ZORTEP/XPMA (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       omega-scan
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3639
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXL-76
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.5930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2914
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913278.cif
_cod_data_source_block           smsez
_cod_database_code               4320945