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_4519188
_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 H26 Fe2 N2 O10'
_chemical_formula_weight         518.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 132.228(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.893(17)
_cell_length_b                   12.764(9)
_cell_length_c                   18.520(12)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.922
_cell_measurement_theta_min      4.682
_cell_volume                     4532(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8419
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        18.154
_diffrn_reflns_theta_max         18.154
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+26.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1919
_reflns_number_total             3105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04670_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4519188
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8526
_shelx_hkl_checksum              66176