Manganese-containing ionic liquids: synthesis, crystal structures and electrodeposition of manganese films and nanoparticles.
Sniekers, Jeroen; Malaquias, João C; Van Meervelt, Luc; Fransaer, Jan; Binnemans, Koen; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2497–2509; doi:10.1039/c6dt04781e

data_7041825
_publ_section_title
;
 Manganese-containing ionic liquids: synthesis, crystal structures and
 electrodeposition of manganese films and nanoparticles.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2497
_journal_page_last               2509
_journal_paper_doi               10.1039/c6dt04781e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H36 Mn O6 S6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C16 H36 F12 Mn N2 O14 S10'
_chemical_formula_weight         1084.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-10-26 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                109.047(7)
_cell_angle_beta                 99.445(6)
_cell_angle_gamma                97.393(6)
_cell_formula_units_Z            1
_cell_length_a                   8.0015(6)
_cell_length_b                   10.9806(9)
_cell_length_c                   12.9203(8)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.8530
_cell_measurement_theta_min      3.2830
_cell_volume                     1038.09(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -46.00   53.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   77.0000 -180.0000 99

  2 omega  -38.00    0.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  -30.0000 38

  3 omega  -86.00    0.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000   60.0000 86

  4 omega  -46.00   39.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  -60.0000 85

  5 omega   -3.00   53.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  -90.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0533077000
_diffrn_orient_matrix_UB_12      0.0042651000
_diffrn_orient_matrix_UB_13      -0.0477994000
_diffrn_orient_matrix_UB_21      0.0224036000
_diffrn_orient_matrix_UB_22      -0.0576403000
_diffrn_orient_matrix_UB_23      -0.0345580000
_diffrn_orient_matrix_UB_31      -0.0710814000
_diffrn_orient_matrix_UB_32      -0.0389205000
_diffrn_orient_matrix_UB_33      0.0080825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0302P)^2^+0.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3602
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04781e2.cif
_cod_data_source_block           kb2046
_cod_depositor_comments
'Adding full bibliography for 7041822--7041828.cif.'
_cod_original_cell_volume        1038.09(14)
_cod_database_code               7041825
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 C12 H36 S6 O6'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-13
_olex2_submission_special_instructions 'No special instructions were received'