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_7045757
_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         'C6 H24 Co N6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C10 H24 Co F12 N8 O8 S4'
_chemical_formula_weight         799.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2674(6)
_cell_length_b                   12.6042(5)
_cell_length_c                   19.7795(8)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.9030
_cell_measurement_theta_min      3.1740
_cell_volume                     2809.0(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      99.98(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
  1 omega   23.00   48.50   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0732   77.0000  120.0000 34

  2 omega   -9.00   87.75   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000    0.0000 129

  3 omega    9.00   89.25   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000 -120.0000 107
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0374588000
_diffrn_orient_matrix_UB_12      0.0444690000
_diffrn_orient_matrix_UB_13      0.0051809000
_diffrn_orient_matrix_UB_21      -0.0478240000
_diffrn_orient_matrix_UB_22      -0.0344426000
_diffrn_orient_matrix_UB_23      0.0079532000
_diffrn_orient_matrix_UB_31      0.0165515000
_diffrn_orient_matrix_UB_32      0.0012691000
_diffrn_orient_matrix_UB_33      0.0345838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5978
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93645
_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    1.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0271P)^2^+2.5598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1874
_reflns_number_total             2192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00283e2.cif
_cod_data_source_block           kb2115
_cod_depositor_comments
'Adding full bibliography for 7045755--7045760.cif.'
_cod_database_code               7045757
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'Co N12 C18 H24 O6 S2'
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.819
_reflns_odcompleteness_completeness 89.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups, All N(H,H) groups
2. Others
 Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(H8BC)=Sof(H8BD)=1-FVAR(1)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(H9BC)=Sof(H9BD)=1-FVAR(2)
 Sof(N4)=Sof(H4A)=Sof(H4B)=Sof(H9AA)=Sof(H9AB)=FVAR(2)
 Sof(N7)=Sof(H7A)=Sof(H7B)=Sof(H10C)=Sof(H10D)=1-FVAR(3)
 Sof(N6)=Sof(H6A)=Sof(H6B)=Sof(H10A)=Sof(H10B)=FVAR(3)
 Sof(O23)=Sof(O24)=1-FVAR(4)
 Sof(O21)=Sof(O22)=FVAR(4)
 Sof(F29)=Sof(F30)=Sof(F31)=1-FVAR(5)
 Sof(F26)=Sof(F27)=Sof(F28)=FVAR(5)
 Fixed Sof: N19(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N7(H7A,H7B),
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B),
 C10(H10C,H10D)
;
_olex2_submission_special_instructions 'No special instructions were received'