Platinum Cluster Cryptates: Trapping of Mercury(0) and Thallium(I)
Leijun Hao; Jagadese J. Vittal; Richard J. Puddephatt; Inorganic Chemistry 35 (1996) 269–270; doi:10.1021/ic9509903

data_4323779
_publ_contact_author
; 
    Prof. Richard J. Puddephatt
    Department of Chemistry
    The University of western Ontario
    LONDON, ONT N6A 5B7
    CANADA
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_publ_contact_author_email       pudd@julian.uwo.ca
_publ_contact_author_fax         '519 661 3022'
_publ_contact_author_phone       '519 661 6336'
_publ_section_title
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 Platinum Cluster Cryptates: Trapping of Mercury(0) and Thallium(I)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              269
_journal_page_last               270
_journal_paper_doi               10.1021/ic9509903
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural
'[Tl~1~Pt~6~(\m-CO)~6~(\m-dppp)~3~](BPh~4~).1CH~2~Cl~2~'
_chemical_formula_sum            'C112 H100 B Cl2 O6 P6 Pt6 Tl'
_chemical_formula_weight         3184.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.803(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.571(4)
_cell_length_b                   26.030(6)
_cell_length_c                   27.447(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      7.68
_cell_volume                     11778(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL Version 5.0'
_computing_publication_material  'Siemens SHELXTL Cersion 5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.2999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14089
_diffrn_reflns_theta_max         21.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        71.34
_diffrn_standards_interval_count 297
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.635
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      1.90(5)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'cut blocks'
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.132
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.00038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         12440
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.2652
_refine_ls_R_factor_obs          0.0999
_refine_ls_shift/esd_max         -0.040
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3336
_refine_ls_wR_factor_obs         0.2312
_reflns_number_observed          4825
_reflns_number_total             12440
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9509903.cif
_cod_data_source_block           haol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1559P)^2^+0.0000P] 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^)+( 0.1559P)^2^+0.0000P] 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        11778.0(44)
_cod_database_code               4323779