Grid Expansion: a Rhombiclike [L4Fe2(Ag2)2] Complex Containing Ag2 Dumbbells at Two Vertices
Benjamin Schneider; Serhiy Demeshko; Sebastian Dechert; Franc Meyer; Inorganic Chemistry 51 (2012) 4912–4914; doi:10.1021/ic300563s

data_4329154
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Grid Expansion: a Rhombiclike [L4Fe2(Ag2)2] Complex Containing Ag2
 Dumbbells at Two Vertices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4912
_journal_page_last               4914
_journal_paper_doi               10.1021/ic300563s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C92 H60 Ag4 Fe2 N24 2+, 6(C H3 N O2), 6(B F4 -)'
_chemical_formula_sum            'C98 H78 Ag4 B6 F24 Fe2 N30 O12'
_chemical_formula_weight         2931.94
_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                66.060(3)
_cell_angle_beta                 79.413(4)
_cell_angle_gamma                87.507(4)
_cell_formula_units_Z            2
_cell_length_a                   15.7063(8)
_cell_length_b                   19.1343(8)
_cell_length_c                   20.4113(8)
_cell_measurement_reflns_used    83091
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.11
_cell_volume                     5507.7(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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83091
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         83091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+6.7963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                62622
_reflns_number_total             83091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300563s_si_002_1.cif
_cod_data_source_block           bs50-2
_cod_database_code               4329154