Syntheses and Spectroscopic and Structural Characterization of Silver(I) Complexes Containing Tertiary Phosphines and Hydrotris(pyrazol-1-yl)-, Hydrotris(4-bromopyrazol-1-yl)-, Hydrotris(3,5-dimethypyrazol-1-yl)-, and Hydrotris(3-methyl-2-thioxo-1-imidazolyl)borates
C. Santini; G. Gioia Lobbia; C. Pettinari; M. Pellei; G. Valle; S. Calogero; Inorganic Chemistry 37 (1998) 890–900; doi:10.1021/ic9707624

data_4322665
_publ_section_title
;
 Syntheses and Spectroscopic and Structural Characterization of Silver(I)
 Complexes Containing Tertiary Phosphines and Hydrotris(pyrazol-1-yl)-,
 Hydrotris(4-bromopyrazol-1-yl)-, Hydrotris(3,5-dimethypyrazol-1-yl)-, and
 Hydrotris(3-methyl-2-thioxo-1-imidazolyl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              890
_journal_page_last               900
_journal_paper_doi               10.1021/ic9707624
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C27 H22 Ag B Br3 N6 P'
_chemical_formula_weight         819.89
_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                90.30(10)
_cell_angle_beta                 107.00(10)
_cell_angle_gamma                91.40(10)
_cell_formula_units_Z            2
_cell_length_a                   10.306(2)
_cell_length_b                   11.425(2)
_cell_length_c                   13.571(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1527.5(9)
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4543
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    10.606
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             796
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.470
_refine_ls_goodness_of_fit_obs   1.643
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.470
_refine_ls_restrained_S_obs      1.643
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_obs          0.0718
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1924
_refine_ls_wR_factor_obs         0.1852
_reflns_number_observed          3448
_reflns_number_total             4543
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9707624_5.cif
_cod_data_source_block           compound15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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 
;
_cod_original_cell_volume        1527.5(5)
_cod_database_code               4322665