Ligand Influence on Metal Aggregation: a Unique Bonding Mode for Pyridylpyrrolides
José G. Andino; Jaime A. Flores; Jonathan A. Karty; Joseph P. Massa; Hyunsoo Park; Nikolay P. Tsvetkov; Robert J. Wolfe; Kenneth G. Caulton; Inorganic Chemistry 49 (2010) 7626–7628; doi:10.1021/ic100878s

data_4316401
_publ_section_title
;
 Ligand Influence on Metal Aggregation: a Unique Bonding Mode for
 Pyridylpyrrolides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7626
_journal_page_last               7628
_journal_paper_doi               10.1021/ic100878s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H15 Cu3 F18 N6, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H18 Cu3 F18 N6'
_chemical_formula_weight         1067.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_method           SHELXL-97
_cell_angle_alpha                105.4710(10)
_cell_angle_beta                 92.1750(10)
_cell_angle_gamma                109.4790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8369(4)
_cell_length_b                   11.0393(4)
_cell_length_c                   17.7522(7)
_cell_measurement_reflns_used    1715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.01
_cell_volume                     1910.71(13)
_computing_cell_refinement       'Bruker APEX II (2009)'
_computing_data_collection       'Bruker APEX II (2009)'
_computing_data_reduction        'Bruker APEX II (2009)'
_computing_molecular_graphics    'Mercury 2.2 (2008)'
_computing_publication_material  'WinGX (2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  kappa
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (R. Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0398P)^2^+1.6550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                7077
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100878s_si_002.cif
_cod_data_source_block           10026
_cod_original_cell_volume        1910.71(12)
_cod_database_code               4316401