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_7112450
_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
'C39 H60 Fe3 N12 O16, 7(Cl4 Fe), H2 O, 2(C H4 O)'
_chemical_formula_sum            'C41 H70 Cl28 Fe10 N12 O19'
_chemical_formula_weight         2586.19
_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                90.846(2)
_cell_angle_beta                 91.244(2)
_cell_angle_gamma                108.346(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7495(4)
_cell_length_b                   15.5320(5)
_cell_length_c                   26.1211(7)
_cell_measurement_reflns_used    95831
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.38
_cell_volume                     4907.3(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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.1154
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61617
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         17953
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1381P)^2^+2.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                14338
_reflns_number_total             17953
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108890
_cod_data_source_file            c2cc36741f.txt
_cod_data_source_block           6feclmeth5
_cod_database_code               7112450