Self-Assembly of a Metallomacrocycle Templated by Iron(II)
Feng Li; Jack K. Clegg; David Price; Cameron J. Kepert; Inorganic Chemistry 50 (2011) 726–728; doi:10.1021/ic102350t

data_4324380
_publ_section_title
;
 Self-Assembly of a Metallomacrocycle Templated by Iron(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              726
_journal_page_last               728
_journal_paper_doi               10.1021/ic102350t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C84 H69 Fe N24, 3.25(C H3 N O2), 5(B F4), 4.3(H2 O)'
_chemical_formula_sum            'C87.25 H86.35 B5 F20 Fe N27.25 O11.8'
_chemical_formula_weight         2195.39
_chemical_name_systematic
; 
 ? 
;
_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                101.079(2)
_cell_angle_beta                 90.507(3)
_cell_angle_gamma                96.236(3)
_cell_formula_units_Z            4
_cell_length_a                   16.2973(12)
_cell_length_b                   23.7869(18)
_cell_length_c                   26.1147(19)
_cell_measurement_reflns_used    15489
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.73
_cell_volume                     9871.6(13)
_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) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64619
_diffrn_reflns_theta_full        20.29
_diffrn_reflns_theta_max         20.29
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2637
_refine_ls_number_reflns         18274
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0955
_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^)+(0.1774P)^2^+34.0054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2908
_reflns_number_gt                12705
_reflns_number_total             18274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102350t_si_002_2.cif
_cod_data_source_block           squeezed
_cod_original_formula_sum        'C87.25 H86.35 B5 F20 Fe N27.25 O11.80'
_cod_database_code               4324380