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_4508126
_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         'C26 H22 Ag N8, C F3 O3 S, 0.5(C2 H3 N)'
_chemical_formula_sum            'C28 H23.5 Ag F3 N8.5 O3 S'
_chemical_formula_weight         723.98
_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                76.094(4)
_cell_angle_beta                 82.749(3)
_cell_angle_gamma                81.674(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3100(3)
_cell_length_b                   13.3694(5)
_cell_length_c                   13.6725(6)
_cell_measurement_reflns_used    12973
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4921
_cell_measurement_theta_min      3.4043
_cell_volume                     1452.33(10)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
  1 omega  -14.00   77.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000   90.0000 91

  2 omega  -35.00   58.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   57.0000  -30.0000 93

  3 omega  -81.00   15.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -57.0000 -180.0000 96

  4 omega  -64.00   38.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -37.0000  120.0000 102

  5 omega   34.00  100.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697 -178.0000    0.0000 66

  6 omega  -18.00   86.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   57.0000  -90.0000 104

  7 omega -100.00  -55.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  178.0000  -60.0000 45

  8 omega  -59.00  -10.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  109.0000   96.0000 49

  9 omega  -20.00   30.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -99.0000  -60.0000 50

 10 omega  -41.00   -2.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   57.0000    0.0000 39

 11 omega  -41.00   62.00   1.0000    8.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   57.0000 -120.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0047962000
_diffrn_orient_matrix_UB_12      0.0491355000
_diffrn_orient_matrix_UB_13      -0.0344144000
_diffrn_orient_matrix_UB_21      -0.0103901000
_diffrn_orient_matrix_UB_22      -0.0238801000
_diffrn_orient_matrix_UB_23      -0.0394667000
_diffrn_orient_matrix_UB_31      -0.0858991000
_diffrn_orient_matrix_UB_32      0.0067466000
_diffrn_orient_matrix_UB_33      0.0118506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32809
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.828
_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    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.3659
_exptl_crystal_size_mid          0.2343
_exptl_crystal_size_min          0.0684
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0213P)^2^+1.0499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                6518
_reflns_number_total             7444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L33)OTf_4
_cod_original_cell_volume        1452.32(10)
_cod_original_formula_sum        'C28 H23.50 Ag F3 N8.50 O3 S'
_cod_database_code               4508126
_chemical_oxdiff_formula         'Ag C26 H22 N8 O3 S F3 C7 H4'
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32