Synthesis, Characterization, and Crystal Structures of Two New Manganese Aceto EMIM Ionic Compounds with Chains of Mn2+ Ions Coordinated Exclusively by Acetate
Dera, Przemyslaw; Bruffey, Edward; Finkelstein, Gregory J.; Kelly, Colleen; Gigante, Angelina; Hagemann, Hans; Severa, Godwin; ACS Omega 5 (2020) 15592–15600; doi:10.1021/acsomega.0c01820

data_4517789
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structures of Two New Manganese
 Aceto EMIM Ionic Compounds with Chains of Mn2+ Ions Coordinated
 Exclusively by Acetate
;
_journal_issue                   25
_journal_name_full               'ACS Omega'
_journal_page_first              15592
_journal_page_last               15600
_journal_paper_doi               10.1021/acsomega.0c01820
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C16 H28 Mn2 N2 O11'
_chemical_formula_weight         534.28
_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                70.170(5)
_cell_angle_beta                 87.581(5)
_cell_angle_gamma                79.631(6)
_cell_formula_units_Z            2
_cell_length_a                   9.362(2)
_cell_length_b                   10.820(3)
_cell_length_c                   12.659(3)
_cell_measurement_reflns_used    2264
_cell_measurement_temperature    573(2)
_cell_measurement_theta_max      17.0365
_cell_measurement_theta_min      2.228
_cell_volume                     1186.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      573(2)
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.747
_diffrn_reflns_Laue_measured_fraction_max 0.710
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9848
_diffrn_reflns_point_group_measured_fraction_full 0.747
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.062
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.583
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0582P)^2^+5.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2062
_reflns_number_total             3229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01820_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 4517788--4517789.cif.

 Adding full bibliography for 4517788--4517789.cif.
;
_cod_original_cell_volume        1186.4(5)
_cod_database_code               4517789
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38695
_shelx_hkl_checksum              65761