Synthesis and structure of [(μ~3~-I)(μ~3~-WSe~4~){Ag(PMe~2~Ph)}~3~]
Ansari, Mohammad A.; Bollinger, John C.; Christuk, Christopher C.; Ibers, James A.; Acta Crystallographica Section C 50 (1994) 869–871; doi:10.1107/S0108270193012338

data_2009783
_publ_section_title
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 Synthesis and structure of [(\m~3~-I)(\m~3~-WSe~4~){Ag(PMe~2~Ph)}~3~]
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              869
_journal_page_last               871
_journal_paper_doi               10.1107/S0108270193012338
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[(\m~3~-I)(\m~3~-WSe~4~)(AgC~8~H~11~P)~3~]'
_chemical_formula_structural     (\m~3~-I)(\m~3~-WSe~4~)(Ag(PMe~2~Ph))~3~
_chemical_formula_sum            'C24 H33 Ag3 I P3 Se4 W'
_chemical_formula_weight         1364.61
_chemical_name_systematic
(\m~3~-iodo)(\m~3~-tetraselenidotungstide)tris(dimethylphenylphosphinesilver)
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.488(6)
_cell_length_b                   13.488(6)
_cell_length_c                   65.50(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      18.58
_cell_volume                     10320(8)
_computing_cell_refinement       'CELREF (local program)'
_computing_data_reduction        'NUPICK (local program)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL92
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_measurement_device       'Picker diffractometer'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            6479
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    10.3
_exptl_absorpt_correction_T_max  0.149
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.90
_refine_diff_density_min         -2.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.35
_refine_ls_restrained_S_obs      1.47
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         -0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.129
_refine_ls_wR_factor_obs         0.121
_reflns_number_observed          2493
_reflns_number_total             3298
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            hu1076.cif
_cod_data_source_block           agwse
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]' 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^(F~o~^2^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10320.(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2009783