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_4517788
_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 H26 Mn2 N2 O10'
_chemical_formula_weight         516.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.724(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2690(8)
_cell_length_b                   9.2890(7)
_cell_length_c                   21.0005(16)
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      19.2675
_cell_measurement_theta_min      2.2815
_cell_volume                     2390.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19549
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.018
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    0.576
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0532
_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^)+11.1408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01820_si_003.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517788
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36093
_shelx_hkl_checksum              33094