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_4508124
_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         'C54 H44 Ag2 F6 N16 O6 S2'
_chemical_formula_sum            'C54 H44 Ag2 F6 N16 O6 S2'
_chemical_formula_weight         1406.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2510(6)
_cell_length_b                   18.0786(7)
_cell_length_c                   18.6411(6)
_cell_measurement_reflns_used    12765
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      29.5657
_cell_measurement_theta_min      3.3739
_cell_volume                     5476.7(3)
_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      100.05(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
  1 omega  -70.00   44.00   0.3000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -19.0000  -30.0000 380

  2 omega   34.00   59.80   0.3000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   37.0000  -90.0000 86

  3 omega  -41.00   50.20   0.3000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   57.0000  150.0000 304
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0240832000
_diffrn_orient_matrix_UB_12      -0.0089258000
_diffrn_orient_matrix_UB_13      -0.0305662000
_diffrn_orient_matrix_UB_21      0.0201652000
_diffrn_orient_matrix_UB_22      -0.0346932000
_diffrn_orient_matrix_UB_23      -0.0025508000
_diffrn_orient_matrix_UB_31      -0.0303073000
_diffrn_orient_matrix_UB_32      -0.0159402000
_diffrn_orient_matrix_UB_33      0.0225560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31764
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.853
_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    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2612
_exptl_crystal_size_mid          0.2017
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+4.5585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                6194
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L22)OTf_1
_cod_original_cell_volume        5476.6(3)
_cod_database_code               4508124
_chemical_oxdiff_formula         'C27 H22 N8 O3 S F3 Ag'
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32