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_4323111
_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            'C38.5 H34 Ag B Cl F4 N P2'
_chemical_formula_weight         802.74
_chemical_melting_point          467
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.928(5)
_cell_length_b                   12.700(3)
_cell_length_c                   25.156(5)
_cell_measurement_temperature    173(2)
_cell_volume                     7262(3)
_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
_diffrn_reflns_av_R_equivalents  0.0346
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_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30109
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       parallepipe
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00017(3)
_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   1.065
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_obs          0.0324
_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^)+(0.0252P)^2^+9.6950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_obs         0.0655
_reflns_number_observed          7250
_reflns_number_total             8834
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980726k_1.cif
_cod_data_source_block           I.0.5CH2CL2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+9.6950P] 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^)+(0.0252P)^2^+9.6950P] 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        7262.3(25)
_cod_original_formula_sum        'C38.50 H34 Ag B Cl F4 N P2'
_cod_database_code               4323111