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_7045755
_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         'C12 H36 Co O6 S6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C16 H36 Co F12 N2 O14 S10'
_chemical_formula_weight         1088.00
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-06
_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                111.206(5)
_cell_angle_beta                 98.414(5)
_cell_angle_gamma                100.431(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3379(5)
_cell_length_b                   11.6098(6)
_cell_length_c                   12.2297(6)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9040
_cell_measurement_theta_min      3.3330
_cell_volume                     1056.09(11)
_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      100.00(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;

  1 omega  -84.00  -40.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -      -16.9951  -57.0000   60.0000 44

  2 omega  -11.00   85.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   77.0000    0.0000 96

  3 omega    1.00   88.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   57.0000 -120.0000 87

  4 omega   -5.00   36.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263  -57.0000 -120.0000 41

  5 omega    0.00   53.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   57.0000  150.0000 53

  6 omega    1.00   55.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263  -19.0000   60.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0781638000
_diffrn_orient_matrix_UB_12      0.0151405000
_diffrn_orient_matrix_UB_13      -0.0094394000
_diffrn_orient_matrix_UB_21      0.0398540000
_diffrn_orient_matrix_UB_22      0.0657219000
_diffrn_orient_matrix_UB_23      0.0337065000
_diffrn_orient_matrix_UB_31      0.0143519000
_diffrn_orient_matrix_UB_32      0.0064251000
_diffrn_orient_matrix_UB_33      -0.0535083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67492
_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    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             553
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0246P)^2^+0.6598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00283e2.cif
_cod_data_source_block           kb2075
_cod_depositor_comments
'Adding full bibliography for 7045755--7045760.cif.'
_cod_database_code               7045755
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'Co C4 F12 N2 S4 O8 S6 O12 C12 H32'
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.752
_reflns_odcompleteness_completeness 99.84
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'