Post-Assembly Covalent Di- and Tetracapping of a Dinuclear [Fe2L3](4+) Triple Helicate and Two [Fe4L6](8+) Tetrahedra Using Sequential Reductive Aminations.
Glasson, Christopher R. K.; Meehan, George V.; Davies, Murray; Motti, Cherie A.; Clegg, Jack K.; Lindoy, Leonard F.; Inorganic chemistry 54 (2015) 6986–6992; doi:10.1021/acs.inorgchem.5b00940

data_4343475
_publ_section_title
;
 Post-Assembly Covalent Di- and Tetracapping of a Dinuclear [Fe2L3](4+)
 Triple Helicate and Two [Fe4L6](8+) Tetrahedra Using Sequential Reductive
 Aminations.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6986
_journal_page_last               6992
_journal_paper_doi               10.1021/acs.inorgchem.5b00940
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C156 H156 Fe2 N14 O12, 4(P F6), 30(C2 H6 S O)'
_chemical_formula_sum            'C216 H336 F24 Fe2 N14 O42 P4 S30'
_chemical_formula_weight         5454.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.7579(17)
_cell_length_b                   17.7579(17)
_cell_length_c                   157.590(16)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      2.28
_cell_volume                     43037(7)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
POV-Ray 3.5 (Cason, 2002) 
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       148
_diffrn_reflns_limit_l_min       -148
_diffrn_reflns_number            131392
_diffrn_reflns_theta_full        19.61
_diffrn_reflns_theta_max         19.61
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.2612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             17244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3321
_refine_ls_wR_factor_ref         0.3567
_reflns_number_gt                2997
_reflns_number_total             4036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00940_si_002.cif
_cod_data_source_block           lj308sad
_cod_depositor_comments
;Adding full bibliography for 4343475.cif.

 Adding full bibliography for 4343475.cif.
;
_cod_original_sg_symbol_Hall
;
-R 32"c
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4343475