Binuclear silver(I) complexes with polydentate phosphine ligands 2-(diphenylphosphino)-6-[3-(2′-pyridyl)pyrazol-1-yl]pyridine and 2-(diphenylphosphino)-6-(pyrazol-1-yl)pyridine
Kuang, Shan-Ming; Zhang, Zheng-Zhi; Wang, Qi-Guang; Mak, Thomas C. W.; Journal of the Chemical Society, Dalton Transactions  (1998) 2927–; doi:10.1039/a803704c

data_7027973
_publ_section_title
;
 Binuclear silver(I) complexes with polydentate phosphine ligands
 2-(diphenylphosphino)-6-[3-(2&#x2032;-pyridyl)pyrazol-1-yl]pyridine and
 2-(diphenylphosphino)-6-(pyrazol-1-yl)pyridine
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2927
_journal_paper_doi               10.1039/a803704c
_journal_year                    1998
_chemical_compound_source        synthesized
_chemical_formula_sum            'C50 H38 Ag2 Cl2 N8 O8 P2'
_chemical_formula_weight         1227.46
_chemical_name_common            1
_space_group_IT_number           165
_symmetry_cell_setting           P-3c1
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.173(3)
_cell_length_b                   23.173(3)
_cell_length_c                   18.795(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8741(2)
_computing_cell_refinement       BIOTEX
_computing_data_collection       RASIX
_computing_data_reduction        BIOTEX
_computing_molecular_graphics    'SIEMENS SHELXTL PC'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC'
_diffrn_measurement_method       IP
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22164
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.69
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.391
_refine_ls_goodness_of_fit_obs   1.396
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_restrained_S_obs      1.396
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         -0.298
_refine_ls_shift/esd_mean        0.051
_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         0.1950
_refine_ls_wR_factor_obs         0.1825
_reflns_number_observed          4550
_reflns_number_total             5210
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            C803704sup1.cif
_cod_data_source_block           1
_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        8740.5(25)
_cod_original_sg_symbol_H-M      trigonal
_cod_database_code               7027973