Transformation of the coordination complex [Co(C3S5)2]2−from a molecular magnet to a potential qubit
Fataftah, Majed S.; Coste, Scott C.; Vlaisavljevich, Bess; Zadrozny, Joseph M.; Freedman, Danna E.; Chem. Sci. 7 (2016) 6160–; doi:10.1039/C6SC02170K

data_1543905
_publ_section_title
;
 Transformation of the coordination complex [Co(C3S5)2]2&#x2212;from a
 molecular magnet to a potential qubit
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6160
_journal_paper_doi               10.1039/C6SC02170K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C6 Co S10, 2(C16 H36 N)'
_chemical_formula_sum            'C38 H72 Co N2 S10'
_chemical_formula_weight         936.50
_chemical_name_systematic        'tetrabutylammonium cobalt bis-dmit'
_chemical_properties_physical    Air-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.972(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3767(16)
_cell_length_b                   8.6094(7)
_cell_length_c                   31.158(3)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.39
_cell_volume                     4839.5(7)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26262
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.340
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Crystallized from vapor diffusions of diethyl ether into acetonitrile.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0198P)^2^+12.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4198
_reflns_number_total             5725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02170k2.cif
_cod_data_source_block           matrix_0m
_cod_database_code               1543905
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00D(H00I,
 H00J), C00E(H00K,H00L), C00F(H00M,H00N), C00G(H00O,H00P), C00H(H00Q,H00R),
 C00I(H00S,H00T), C00J(H00U,H00V), C00K(H00W,H00X)
2.b Idealised Me refined as rotating group:
 C00M(H00Y,H,HA), C00O(H00Z,HB,HC), C00P(H00,HD,HE), C00Q(H0AA,HF,HG)
;
_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id (Bu4N)2Co(C3S5)2
_olex2_submission_special_instructions 'No special instructions were received'