Metal-Ligand Bonding in Coinage Metal-Phosphine Complexes: The Synthesis and Structure of Some Low-Coordinate Silver(I)-Phosphine Complexes
Robert E. Bachman; David F. Andretta; Inorganic Chemistry 37 (1998) 5657–5663; doi:10.1021/ic980726k

data_4323112
_publ_section_title
;
 Metal-Ligand Bonding in Coinage Metal-Phosphine Complexes: The Synthesis
 and Structure of Some Low-Coordinate Silver(I)-Phosphine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5657
_journal_page_last               5663
_journal_paper_doi               10.1021/ic980726k
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C36 H30 Ag B F4 P2'
_chemical_formula_weight         719.22
_chemical_melting_point          272
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.733(9)
_cell_length_b                   12.272(4)
_cell_length_c                   24.356(9)
_cell_measurement_temperature    173(2)
_cell_volume                     6471(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Bruker SMART 1K 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
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -32
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_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00012(5)
_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   1.147
_refine_ls_goodness_of_fit_obs   1.231
_refine_ls_hydrogen_treatment    isotropic
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_refine_ls_R_factor_obs          0.0604
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+13.3860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_obs         0.1152
_reflns_number_observed          5847
_reflns_number_total             7863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980726k_2.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+13.3860P] 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^)+(0.0458P)^2^+13.3860P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6471.1(42)
_cod_database_code               4323112