Fe4(OAc)10[EMIM]2: Novel Iron-Based Acetate EMIM Ionic Compound
Severa, Godwin; Bruffey, Edward; Nguyen, Phuong Q. H.; Gigante, Angelina; Leick, Noemi; Kelly, Colleen; Finkelstein, Gregory J.; Hagemann, Hans; Gennett, Thomas; Rocheleau, Richard E.; Dera, Przemyslaw; ACS Omega 6 (2021) 31907–31918; doi:10.1021/acsomega.1c04670

data_4519189
_publ_section_title
;
 Fe4(OAc)10[EMIM]2: Novel Iron-Based Acetate EMIM Ionic Compound
;
_journal_issue                   47
_journal_name_full               'ACS Omega'
_journal_page_first              31907
_journal_page_last               31918
_journal_paper_doi               10.1021/acsomega.1c04670
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C16 H28 Fe2 N2 O11'
_chemical_formula_weight         536.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.784(5)
_cell_angle_beta                 88.387(6)
_cell_angle_gamma                81.848(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0333(13)
_cell_length_b                   10.5505(15)
_cell_length_c                   12.4384(18)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      40.016
_cell_measurement_theta_min      4.476
_cell_volume                     1107.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17333
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.175
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    0.715
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+17.4441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2569
_reflns_number_total             4216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04670_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4519189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              77444
_shelx_hkl_checksum              18852