Trivalent Lanthanide Chalcogenolates: Ln(SePh)3, Ln2(EPh)6, Ln4(SPh)12, and [Ln (EPh)3]n(E = S, Se). How Metal, Chalcogen, and Solvent Influence Structure
Jongseong Lee; Deborah Freedman; Jonathan H. Melman; Meggan Brewer; Lei Sun; T. J. Emge; F. H. Long; John G. Brennan; Inorganic Chemistry 37 (1998) 2512–2519; doi:10.1021/ic9716161

data_4322789
_publ_contact_author             'John G. Brennan'
_publ_section_title
;
 Trivalent Lanthanide Chalcogenolates: Ln(SePh)3, Ln2(EPh)6, Ln4(SPh)12,
 and [Ln (EPh)3]n(E = S, Se). How Metal, Chalcogen, and Solvent Influence
 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1021/ic9716161
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         Er(SeC6H5)3(OC4H8)3
_chemical_formula_sum            'C30 H39 Er O3 Se3'
_chemical_formula_weight         851.75
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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(1)
_cell_angle_beta                 90.00(1)
_cell_angle_gamma                120.00(1)
_cell_formula_units_Z            2
_cell_length_a                   15.272(3)
_cell_length_b                   15.272(3)
_cell_length_c                   7.887(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      16.6
_cell_volume                     1593.1(6)
_computing_cell_refinement       'CAD4 (Enraf-Nonius) '
_computing_data_collection       'CAD4 (Enraf-Nonius) '
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       'omega 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6907
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   'numerical, Gaussian grid (SHELX76)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_obs          0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0401
_refine_ls_wR_factor_ref         0.0404
_reflns_number_observed          2240
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9716161_4.cif
_cod_data_source_block           erse
_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^)+(0.0270P)^2^] 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^)+(0.0270P)^2^]
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_database_code               4322789