A Carbidoheptarhenate Complex of Thallium(I)
Udo Brand; John R. Shapley; Inorganic Chemistry 36 (1997) 253–255; doi:10.1021/ic9609867

data_4323291
_publ_section_title
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 A Carbidoheptarhenate Complex of Thallium(I)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              253
_journal_page_last               255
_journal_paper_doi               10.1021/ic9609867
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C70 H40 O21 P2 Re7 Tl'
_chemical_formula_weight         2786.73
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                81.9330(10)
_cell_angle_beta                 85.6790(10)
_cell_angle_gamma                89.3430(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5354(5)
_cell_length_b                   14.1170(5)
_cell_length_c                   18.6611(6)
_cell_measurement_temperature    198(2)
_cell_volume                     3520.4(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22326
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    14.381
_exptl_absorpt_correction_T_max  0.2399
_exptl_absorpt_correction_T_min  0.0138
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.841
_refine_diff_density_min         -3.744
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   0.927
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      0.927
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         0.241
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+96.6097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1866
_refine_ls_wR_factor_obs         0.1375
_reflns_number_observed          10720
_reflns_number_total             15724
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9609867.cif
_cod_data_source_block           u1fia
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+96.6097P] 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^)+(0.0799P)^2^+96.6097P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323291