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_4322664
_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            'C36 H41 Ag B N6 P'
_chemical_formula_weight         707.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.80(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.839(3)
_cell_length_b                   10.375(2)
_cell_length_c                   10.203(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3687.6(11)
_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           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6858
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.622
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1464
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.811
_refine_ls_goodness_of_fit_obs   0.855
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_restrained_S_obs      0.855
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         3.035
_refine_ls_shift/esd_mean        0.213
_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         0.1218
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          4320
_reflns_number_total             6478
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9707624_4.cif
_cod_data_source_block           compound10
_cod_depositor_comments
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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 
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_cod_database_code               4322664