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_4508125
_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, C3.5 H4'
_chemical_formula_sum            'C30.5 H26 Ag F3 N8 O3 S'
_chemical_formula_weight         749.52
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 124.041(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.001(2)
_cell_length_b                   11.5470(4)
_cell_length_c                   19.8795(13)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5168
_cell_measurement_theta_min      4.1489
_cell_volume                     6277.2(9)
_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 0.988
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -29.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000   30.0000 52

  2 omega -110.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000   90.0000 99

  3 omega  -49.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -120.0000 85

  4 omega   67.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   57.0000  -60.0000 32

  5 omega   80.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   45.0000   90.0000 95

  6 omega   86.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000    0.0000 63

  7 omega   30.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  150.0000 51

  8 omega   35.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  -30.0000 40

  9 omega   88.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  -90.0000 26

 10 omega  119.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   98.0000 -106.0000 27

 11 omega   50.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  150.0000 69

 12 omega   30.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000   90.0000 60

 13 omega -117.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -37.0000 -150.0000 103

 14 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000  -30.0000 104

 15 omega   23.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000  120.0000 75

 16 omega   46.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   15.0000 -120.0000 48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0498829000
_diffrn_orient_matrix_UB_12      -0.0486290000
_diffrn_orient_matrix_UB_13      0.0685277000
_diffrn_orient_matrix_UB_21      0.0186889000
_diffrn_orient_matrix_UB_22      0.0090789000
_diffrn_orient_matrix_UB_23      -0.0555351000
_diffrn_orient_matrix_UB_31      0.0181946000
_diffrn_orient_matrix_UB_32      0.1240143000
_diffrn_orient_matrix_UB_33      0.0310491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.94
_diffrn_reflns_theta_min         4.16
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51290
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.093
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         12248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1466P)^2^+11.8620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                10892
_reflns_number_total             12248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L24)OTf_3
_cod_original_cell_volume        6277.1(6)
_cod_original_formula_sum        'C30.50 H26 Ag F3 N8 O3 S'
_cod_database_code               4508125
_chemical_oxdiff_formula         'C54 H49 O6 N16 S2 F6 Ag2'