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_7112448
_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         'C7 H11 N2 O2, Cl4 Fe'
_chemical_formula_sum            'C7 H11 Cl4 Fe N2 O2'
_chemical_formula_weight         352.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.004(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3649(5)
_cell_length_b                   14.6411(11)
_cell_length_c                   15.9618(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.78
_cell_volume                     1460.1(2)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_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      253(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11346
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.407
_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    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0582P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2457
_reflns_number_total             2832
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108888
_cod_data_source_file            c2cc36741f.txt
_cod_data_source_block           7mz6fecl2
_cod_original_cell_volume        1460.12(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7112448