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_4314067
_publ_contact_author
; 
   Prof. Eric Bosch 
   Department of Chemistry 
   Southwest Missouri State University
   901 South National Avenue 
   Springfield, MO  65804  USA 
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_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
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_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         'C22 H20 Ag F3 N2 O2'
_chemical_formula_sum            'C22 H20 Ag F3 N2 O2'
_chemical_formula_weight         509.27
_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                89.317(2)
_cell_angle_beta                 84.737(2)
_cell_angle_gamma                87.086(2)
_cell_formula_units_Z            2
_cell_length_a                   4.5443(4)
_cell_length_b                   14.3428(13)
_cell_length_c                   15.3996(14)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.66
_cell_volume                     998.16(16)
_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 0.943
_diffrn_measured_fraction_theta_max 0.895
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8366
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_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^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4898
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034277msi20030313_100916_4.cif
_cod_data_source_block           compound_3_
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314067