Bis(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')silver(I) trifluoromethanesulfonate
Tobias Fischer; Manfred Zabel; Hartmut Yersin; Uwe Monkowius; Acta Crystallographica Section E 63 (2007) m2364–m2364; doi:10.1107/S1600536807036835

data_2215223
_publ_section_title
;Bis(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')silver(I)
 trifluoromethanesulfonate
;
_journal_coeditor_code           NC2048
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2364
_journal_page_last               m2364
_journal_paper_doi               10.1107/S1600536807036835
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C18 H24 N2)2] (C F3 S O3)'
_chemical_formula_moiety         'C36 H48 Ag N4 +, C F3 O3 S -'
_chemical_formula_structural     'C36 H48 Ag N4 +, C F3 O3 S -'
_chemical_formula_sum            'C37 H48 Ag F3 N4 O3 S'
_chemical_formula_weight         793.73
_chemical_name_systematic
;
Bis(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^N,N')silver(I)
trifluoromethanesulfonate
;
_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
_cell_angle_alpha                78.435(15)
_cell_angle_beta                 84.990(17)
_cell_angle_gamma                69.339(18)
_cell_formula_units_Z            2
_cell_length_a                   9.9251(17)
_cell_length_b                   13.3620(18)
_cell_length_c                   15.9435(19)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.19
_cell_volume                     1937.9(5)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22997
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[from crystal shape; X-SHAPE and X-RED (Stoe & Cie, 1998)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5433
_reflns_number_total             7777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215223
_cod_database_fobs_code          2215223