Synthesis and Properties of Mercury Bis(trifluoromethyl)phosphanides and Their Phosphane Complexes
Berthold Hoge; Christoph Thösen; Ingo Pantenburg; Inorganic Chemistry 40 (2001) 3084–3088; doi:10.1021/ic001335k

data_4319858
_publ_section_title
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 Synthesis and Properties of Mercury Bis(trifluoromethyl)phosphanides and
 Their Phosphane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3084
_journal_page_last               3088
_journal_paper_doi               10.1021/ic001335k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H24 F12 Hg P4'
_chemical_formula_weight         936.96
_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                91.42(2)
_cell_angle_beta                 93.98(2)
_cell_angle_gamma                105.98(2)
_cell_formula_units_Z            2
_cell_length_a                   10.034(2)
_cell_length_b                   10.299(2)
_cell_length_c                   18.192(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1801.1(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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  0.1448
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14438
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.533
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             904
_refine_diff_density_max         9.183
_refine_diff_density_min         -4.853
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.0032(9)
_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   1.006
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_obs          0.0869
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2367
_refine_ls_wR_factor_obs         0.2206
_reflns_number_observed          3923
_reflns_number_total             5352
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001335k.cif
_cod_data_source_block           dppehg
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1555P)^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^)+(0.1555P)^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        1801.1(6)
_cod_database_code               4319858