Heterovalent Clusters: Ln4Se(SePh)8 (Ln4= Sm4, Yb4, Sm2Yb2, Nd2Yb2)
Deborah Freedman; Safak Sayan; Thomas J. Emge; Mark Croft; John G. Brennan; Journal of the American Chemical Society 121 (1999) 11713–11719; doi:10.1021/ja991437d

data_4116643
_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        'J. G. Brennan'
_publ_section_title
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 Heterovalent Clusters: Ln4Se(SePh)8 (Ln4= Sm4, Yb4, Sm2Yb2, Nd2Yb2)
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11713
_journal_page_last               11719
_journal_paper_doi               10.1021/ja991437d
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C17 H22.5 O2.5 Se2.25 Sm0.61 Yb0.39'
_chemical_formula_weight         603.72
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :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(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            16
_cell_length_a                   18.493(3)
_cell_length_b                   18.493(3)
_cell_length_c                   24.172(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      15.8
_cell_volume                     8267(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        local
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3964
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.468
_exptl_absorpt_correction_T_max  .2594
_exptl_absorpt_correction_T_min  .1619
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       rod
_exptl_crystal_F_000             4578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0836
_reflns_number_observed          1949
_reflns_number_total             2755
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991437d_4.cif
_cod_data_source_block           smseyb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+35.0000P] 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^)+(0.0300P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        8266.6(28)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C17 H22.50 O2.50 Se2.25 Sm0.61 Yb0.39'
_cod_database_code               4116643