Crystal structure of bis(triphenylphosphine)hexakis(μ-phenylselenido) bis(phenylselenido)tetramercury(II), Hg~4~[P(C~6~H~5~)~3~]~2~(C~6~H~5~Se) ~8~
R.-F. Wang; W.-G. Zhang; J. Fan; S.-L. Wang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 61–64; doi:

data_8101685
_publ_section_title
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Crystal structure of bis(triphenylphosphine)hexakis(\m-phenylselenido)
bis(phenylselenido)tetramercury(II), Hg~4~[P(C~6~H~5~)~3~]~2~(C~6~H~5~Se)
~8~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               64
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         {Hg4[(C6H5)3P]2(C6H5Se)2(C6H5Se)6}
_chemical_formula_sum            'C84 H70 Hg4 P2 Se8'
_chemical_formula_weight         2575.38
_chemical_name_systematic
; 
bis(triphenylphosphine)hexakis(phenylselenido)tetramercury(II)
;
_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-97
_cell_angle_alpha                73.095(2)
_cell_angle_beta                 73.579(2)
_cell_angle_gamma                65.783(1)
_cell_formula_units_Z            2
_cell_length_a                   13.7322(11)
_cell_length_b                   14.7879(12)
_cell_length_c                   22.6406(18)
_cell_measurement_reflns_used    7993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3940.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47011
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    11.546
_exptl_absorpt_correction_T_max  0.99283
_exptl_absorpt_correction_T_min  0.47091
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         19531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.1534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                14983
_reflns_number_total             19531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1413.cff
_cod_data_source_block           jn45m
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        3940.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101685