Cobalt(ii) liquid metal salts for high current density electrodeposition of cobalt.
Sniekers, Jeroen; Geysens, Pieter; Vander Hoogerstraete, Tom; Van Meervelt, Luc; Fransaer, Jan; Binnemans, Koen; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4975–4986; doi:10.1039/C8DT00283E

data_7045759
_publ_section_title
;
 Cobalt(ii) liquid metal salts for high current density electrodeposition
 of cobalt.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4975
_journal_page_last               4986
_journal_paper_doi               10.1039/C8DT00283E
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C12 H27 Co0.5 N3 O3), 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C28 H54 Co F12 N8 O14 S4'
_chemical_formula_weight         1141.96
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.196(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1541(10)
_cell_length_b                   10.2909(3)
_cell_length_c                   23.8460(10)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.7750
_cell_measurement_theta_min      3.1360
_cell_volume                     4878.2(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -86.00  -13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  -90.0000 73

  2 omega  -32.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000   30.0000 84

  3 omega  -37.00   -9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000  -90.0000 28

  4 omega  -87.00  -61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -77.0000  150.0000 26

  5 omega  -50.00   21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000   60.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0340893000
_diffrn_orient_matrix_UB_12      -0.0019975000
_diffrn_orient_matrix_UB_13      -0.0053371000
_diffrn_orient_matrix_UB_21      -0.0077568000
_diffrn_orient_matrix_UB_22      -0.0411273000
_diffrn_orient_matrix_UB_23      -0.0261730000
_diffrn_orient_matrix_UB_31      0.0070317000
_diffrn_orient_matrix_UB_32      -0.0553359000
_diffrn_orient_matrix_UB_33      0.0196527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89928
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0420P)^2^+5.6810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8460
_reflns_number_total             10274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00283e2.cif
_cod_data_source_block           kb2095
_cod_depositor_comments
'Adding full bibliography for 7045755--7045760.cif.'
_cod_original_cell_volume        4878.1(4)
_cod_database_code               7045759
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 C24 H48 N6 O6'
_reflns_odcompleteness_completeness 99.78
_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), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'