Solution Dynamics of Thallium-Metal Carbonyl Compounds Using 205Tl NMR Spectroscopy
Jaap W. van Hal; Lawrence B. Alemany; Kenton H. Whitmire; Inorganic Chemistry 36 (1997) 3152–3159; doi:10.1021/ic961203k

data_4323483
_publ_contact_author
; 
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
6100 Main Street
Houston TX 77005-1892
U.S.A.
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_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
 Solution Dynamics of Thallium-Metal Carbonyl Compounds Using 205Tl NMR
 Spectroscopy
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3152
_journal_page_last               3159
_journal_paper_doi               10.1021/ic961203k
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C21 H15 Fe3 O6 Tl'
_chemical_formula_structural
; 
((C5H5Fe(CO)2)3Tl)
;
_chemical_formula_sum            'C21 H15 Fe3 O6 Tl'
_chemical_formula_weight         735.25
_chemical_name_systematic
; 
Thallium Tris Cyclopentadienyl Iron dicarbonylate. 
;
_space_group_IT_number           2
_symmetry_cell_setting           primitive
_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
_cell_angle_alpha                69.39(3)
_cell_angle_beta                 89.50(3)
_cell_angle_gamma                69.07(3)
_cell_formula_units_Z            4
_cell_length_a                   10.789(2)
_cell_length_b                   14.239(3)
_cell_length_c                   16.703(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6
_cell_measurement_theta_min      3.5
_cell_volume                     2223.1(10)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXTL-PLUS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'RIGAKU AFC5-S'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6194
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.179
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .66
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00107(11)
_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_all   1.099
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+10.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0973
_refine_ls_wR_factor_obs         0.0877
_reflns_number_observed          4890
_reflns_number_total             5822
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961203k_3.cif
_cod_data_source_block           tlfp3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Noref' changed to 'noref'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+10.8311P] 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^)+(0.0311P)^2^+10.8311P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2223.1(7)
_cod_database_code               4323483