Catalytic "triangles": binding of iron in task-specific ionic liquids
Prodius, Denis; Macaev, Fliur; Stingaci, Eugenia; Pogrebnoi, Vsevolod; Mereacre, Valeriu; Novitchi, Ghenadie; Kostakis, George E.; Anson, Christopher E.; Powell, Annie K.; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 1915–1917; doi:10.1039/c2cc36741f

data_7112452
_publ_section_title
;
 Catalytic "triangles": binding of iron in task-specific ionic liquids
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1915
_journal_page_last               1917
_journal_paper_doi               10.1039/c2cc36741f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C36 H54 Fe3 N19 O37, 7(C2 F6 N O6 S2), 2.43(H2 O)'
_chemical_formula_sum            'C50 H58.86 F42 Fe3 N19 O46.43 S14'
_chemical_formula_weight         3083.29
_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                93.562(2)
_cell_angle_beta                 101.381(2)
_cell_angle_gamma                115.135(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9606(4)
_cell_length_b                   15.5623(4)
_cell_length_c                   27.4325(9)
_cell_measurement_reflns_used    22508
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.48
_cell_volume                     5591.2(3)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37919
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3087
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1724
_refine_ls_number_reflns         20945
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                13084
_reflns_number_total             20945
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108892
_cod_data_source_file            c2cc36741f.txt
_cod_data_source_block           19tfsaa
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               7112452