Combining Pyrazolate and N-Heterocyclic Carbene Coordination Motifs: Synthesis and Characterization of a Double-Crowned Silver Complex
Scheele, Ulrich J.; Georgiou, Maria; John, Michael; Dechert, Sebastian; Meyer, Franc; Organometallics 27 (2008) 5146–; doi:10.1021/om800487e

data_4071960
_publ_section_title
;
 Combining Pyrazolate and N-Heterocyclic Carbene Coordination Motifs:
 Synthesis and Characterization of a Double-Crowned Silver Complex
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5146
_journal_paper_doi               10.1021/om800487e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C146 H184 Ag8 N24 O2 4+, 4(F6 P -)'
_chemical_formula_sum            'C146 H184 Ag8 F24 N24 O2 P4'
_chemical_formula_weight         3750.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                80.184(2)
_cell_angle_beta                 82.059(2)
_cell_angle_gamma                77.330(2)
_cell_formula_units_Z            2
_cell_length_a                   19.2514(4)
_cell_length_b                   21.4494(5)
_cell_length_c                   23.7189(5)
_cell_measurement_reflns_used    103102
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      1.22
_cell_volume                     9364.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103102
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1847
_refine_ls_number_reflns         35310
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0765P)^2^+26.5746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                27609
_reflns_number_total             35310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800487e_si_002.cif
_cod_data_source_block           2-us60
_cod_database_code               4071960