Nanocrystals of a Metal-Organic Complex Exhibit Remarkably High Conductivity that Increases in a Single-Crystal-to-Single-Crystal Transformation.
Hutchins, Kristin M.; Rupasinghe, Thilini P.; Ditzler, Lindsay R.; Swenson, Dale C.; Sander, John R. G.; Baltrusaitis, Jonas; Tivanski, Alexei V.; MacGillivray, Leonard R.; Journal of the American Chemical Society 136 (2014) 6778–6781; doi:10.1021/ja4131774

data_4121760
_publ_section_title
;
 Nanocrystals of a Metal-Organic Complex Exhibit Remarkably High
 Conductivity that Increases in a Single-Crystal-to-Single-Crystal
 Transformation.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6778
_journal_page_last               6781
_journal_paper_doi               10.1021/ja4131774
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C54 H44 Ag2 F6 N4 O6 S2'
_chemical_formula_sum            'C54 H44 Ag2 F6 N4 O6 S2'
_chemical_formula_weight         1238.79
_chemical_name_systematic
; 
bis(mu2-3,4-diphenylcyclobutane-1,2-bis(4-pyridyl)-
N,N')-bis(trifluoromethanesulfonate-O)-di-silver(I) 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.768(4)
_cell_length_b                   13.498(3)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     5109.2(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8617
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+136.7666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.3166
_reflns_number_gt                3494
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4131774_si_002.cif
_cod_data_source_block           mcg317
_cod_depositor_comments
'Adding full bibliography for 4121759--4121760.cif.'
_cod_original_cell_volume        5109.2(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4121760