Preparation and Characterization of [Hg{P(C6F5)2}2], [Hg{(μ-P(C6F5)2)W(CO)5}2], and [Hg{(μ-P(CF3)2)W(CO)5}2] and the X-ray Crystal Structure of [Hg{(μ-P(C6F5)2)W(CO)5}2].2DMF
Berthold Hoge; Tobias Herrmann; Christoph Thösen; Ingo Pantenburg; Inorganic Chemistry 42 (2003) 5422–5428; doi:10.1021/ic034448n

data_4314108
_publ_section_title
;
 Preparation and Characterization of [Hg{P(C6F5)2}2],
 [Hg{(\m-P(C6F5)2)W(CO)5}2], and [Hg{(\m-P(CF3)2)W(CO)5}2] and the X-ray
 Crystal Structure of [Hg{(\m-P(C6F5)2)W(CO)5}2].2DMF
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5422
_journal_page_last               5428
_journal_paper_doi               10.1021/ic034448n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H14 F20 Hg N2 O12 P2 W2'
_chemical_formula_weight         1724.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.011(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.662(3)
_cell_length_b                   10.4691(10)
_cell_length_c                   20.264(3)
_cell_measurement_temperature    170(2)
_cell_volume                     4870.5(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22263
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.061
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_F_000             3208
_refine_diff_density_max         1.173
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.000048(8)
_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   0.800
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_obs          0.0370
_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^)+(0.0027P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0493
_refine_ls_wR_factor_obs         0.0428
_reflns_number_observed          3139
_reflns_number_total             5408
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034448nsi20030429_071238.cif
_cod_data_source_block           bhhgw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0027P)^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^)+(0.0027P)^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 
;
_cod_database_code               4314108