Heterometallic Ln/Hg Compounds with Fluorinated Thiolate Ligands
Santanu Banerjee; Thomas J. Emge; John G. Brennan; Inorganic Chemistry 43 (2004) 6307–6312; doi:10.1021/ic049215q

data_4311659
_publ_contact_author_address
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 Department of Chemistry and Chemical Biology
 610 Taylor Road
 Rutgers, The State University of New Jersey 
 Piscataway, New Jersey  08854-8087  U.S.A. 
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_publ_contact_author_email       bren@rutchem.rutgers.edu
_publ_contact_author_name        'J. G. Brennan'
_publ_section_title
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 Heterometallic Ln/Hg Compounds with Fluorinated Thiolate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6307
_journal_page_last               6312
_journal_paper_doi               10.1021/ic049215q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C92 H80 F50 Hg2 O16 S10 Sm2'
_chemical_formula_weight         3414.04
_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                87.170(2)
_cell_angle_beta                 83.838(2)
_cell_angle_gamma                64.053(1)
_cell_formula_units_Z            1
_cell_length_a                   12.6489(10)
_cell_length_b                   13.1545(11)
_cell_length_c                   19.4412(16)
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.63
_cell_volume                     2891.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33886
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.3373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT (Bruker-AXS, 2002)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.531
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         17351
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0700P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                11413
_reflns_number_total             17351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049215qsi20040616_050252_6.cif
_cod_data_source_block           sm2gdsf
_cod_depositor_comments
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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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4311659