Silver(I) Coordination Chemistry of 2,6-Diarylpyrazines. π-Stacking, Anion Coordination, and Steric Control
Nate Schultheiss; Douglas R. Powell; Eric Bosch; Inorganic Chemistry 42 (2003) 5304–5310; doi:10.1021/ic034277m

data_4314068
_publ_contact_author
; 
   Prof. Eric Bosch 
   Department of Chemistry 
   Southwest Missouri State University
   901 South National Avenue 
   Springfield, MO  65804  USA 
;
_publ_contact_author_email       erb625f@smsu.edu
_publ_contact_author_fax         1(417)8365507
_publ_contact_author_phone       1(417)8364277
_publ_section_title
;
 Silver(I) Coordination Chemistry of 2,6-Diarylpyrazines. \p-Stacking,
 Anion Coordination, and Steric Control
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5304
_journal_page_last               5310
_journal_paper_doi               10.1021/ic034277m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C32 H24 Ag1 N4) 1+, (B1 F4) 1-, (C1 H3 N1 O2)'
_chemical_formula_sum            'C33 H27 Ag B F4 N5 O2'
_chemical_formula_weight         720.28
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                84.265(2)
_cell_angle_beta                 83.833(2)
_cell_angle_gamma                85.556(2)
_cell_formula_units_Z            1
_cell_length_a                   3.8099(3)
_cell_length_b                   11.8095(9)
_cell_length_c                   16.4554(12)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.50
_cell_volume                     730.74(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scan frames'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5945
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        -0.11
_diffrn_standards_number         98
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3621
_reflns_number_total             3837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034277msi20030313_100916_5.cif
_cod_data_source_block           compound_4.1/2(CH3NO2)_
_cod_database_code               4314068