Cyclic versus Polymeric Supramolecular Architectures in Metal Complexes of Dinucleating Ligands: Silver(I) Trifluoromethanesulfonate Complexes of the Isomers of Bis(di(1H-pyrazolyl)methyl)-1,1′-biphenyl.
Gardinier, James R.; Tatlock, Heidi M.; Hewage, Jeewantha S.; Lindeman, Sergey V.; Crystal Growth & Design 13 (2013) 3864–; doi:10.1021/cg400466k

data_4508128
_publ_section_title
;
 Cyclic versus Polymeric Supramolecular Architectures in Metal Complexes
 of Dinucleating Ligands: Silver(I) Trifluoromethanesulfonate Complexes of
 the Isomers of Bis(di(1H-pyrazolyl)methyl)-1,1&#x2032;-biphenyl.
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3864
_journal_paper_doi               10.1021/cg400466k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'0.5(C52 H44 Ag2 N16), C F3 O3 S, 1.39(C2 H3 N)'
_chemical_formula_sum            'C29.79 H26.18 Ag F3 N9.39 O3 S'
_chemical_formula_weight         760.70
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-08-30
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                87.494(3)
_cell_angle_beta                 78.842(3)
_cell_angle_gamma                66.093(3)
_cell_formula_units_Z            4
_cell_length_a                   14.7117(5)
_cell_length_b                   15.2436(5)
_cell_length_c                   15.7380(6)
_cell_measurement_reflns_used    25670
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5713
_cell_measurement_theta_min      3.3781
_cell_volume                     3163.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details
;
  1 omega   -4.00   88.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   37.0000  150.0000 92

  2 omega  -15.00   88.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   37.0000   60.0000 103

  3 omega   -1.00   65.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697 -121.0000 -123.0000 66

  4 omega   42.00   83.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697 -178.0000    0.0000 41

  5 omega   -7.00   29.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -99.0000 -120.0000 36

  6 omega  -20.00    5.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -99.0000 -180.0000 25

  7 omega  -15.00   88.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   37.0000    0.0000 103

  8 omega  -20.00   54.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -99.0000  -30.0000 74

  9 omega  -62.00   41.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -57.0000   30.0000 103

 10 omega  -18.00   86.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   57.0000 -120.0000 104

 11 omega  -20.00   30.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -99.0000  150.0000 50

 12 omega  -67.00  -20.00   1.0000   34.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  121.0000  123.0000 47
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0313531000
_diffrn_orient_matrix_UB_12      -0.0257971000
_diffrn_orient_matrix_UB_13      0.0064343000
_diffrn_orient_matrix_UB_21      0.0105038000
_diffrn_orient_matrix_UB_22      -0.0101614000
_diffrn_orient_matrix_UB_23      -0.0452698000
_diffrn_orient_matrix_UB_31      0.0423669000
_diffrn_orient_matrix_UB_32      -0.0427284000
_diffrn_orient_matrix_UB_33      0.0047609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71399
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1539
_exptl_crystal_size_max          0.4988
_exptl_crystal_size_mid          0.1974
_exptl_crystal_size_min          0.0427
_refine_diff_density_max         2.944
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         16183
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0136P)^2^+27.7901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                13624
_reflns_number_total             16183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L44)OTf_6
_cod_original_cell_volume        3163.23(19)
_cod_database_code               4508128
_chemical_oxdiff_formula         'C21 H18 N8 F3 O3 S Ag'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32