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_7041826
_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         '2(C2 F6 N O4 S2), H12 Mn O6'
_chemical_formula_sum            'C4 H12 F12 Mn N2 O14 S4'
_chemical_formula_weight         723.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_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                90
_cell_angle_beta                 90.464(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4969(4)
_cell_length_b                   23.2549(14)
_cell_length_c                   10.2815(4)
_cell_measurement_reflns_used    11731
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.7420
_cell_measurement_theta_min      3.2600
_cell_volume                     2509.7(2)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
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      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -39.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000  -30.0000 90

  2 omega    9.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   77.0000  120.0000 38

  3 omega  -38.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000   30.0000 90

  4 omega  -47.00  -20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   77.0000  120.0000 27

  5 omega   -1.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   57.0000   30.0000 88

  6 omega  -10.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  120.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0227260000
_diffrn_orient_matrix_UB_12      0.0287523000
_diffrn_orient_matrix_UB_13      0.0009796000
_diffrn_orient_matrix_UB_21      0.0581326000
_diffrn_orient_matrix_UB_22      0.0095992000
_diffrn_orient_matrix_UB_23      -0.0270588000
_diffrn_orient_matrix_UB_31      -0.0255889000
_diffrn_orient_matrix_UB_32      -0.0036291000
_diffrn_orient_matrix_UB_33      -0.0635165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.898
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80021
_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    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0112P)^2^+4.5960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4763
_reflns_number_total             5116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04781e2.cif
_cod_data_source_block           nrb145
_cod_depositor_comments
'Adding full bibliography for 7041822--7041828.cif.'
_cod_database_code               7041826
_chemical_oxdiff_formula         'Mn C4 F12 S4 O8 N2 O6 H12'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B = O3-H3A = O3-H3B = O4-H4A = O4-H4B = O5-H5A = O5-H5B = O6-
 H6A = O6-H6B
 0.84 with sigma of 0.02
 O7-H7A = O7-H7B
 0.84 with sigma of 0.02
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2013-04-11
_olex2_submission_special_instructions 'No special instructions were received'