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_1543907
_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(C20 H40 K O8)'
_chemical_formula_sum            'C46 H80 Co K2 O16 S10'
_chemical_formula_weight         1346.82
_chemical_name_systematic        '[(18-crown-6)K]2[Co(dmit)2]'
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-16
_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                 92.211(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8761(16)
_cell_length_b                   17.519(3)
_cell_length_c                   37.155(6)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.782
_cell_measurement_theta_min      2.577
_cell_volume                     6423.7(18)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      99.88
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.646
_diffrn_reflns_theta_min         1.097
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_preparation
'Synthesized in methanol by ligating the sodium salt of dmit to cobalt dichloride.'
_exptl_crystal_recrystallization_method
'Crystallized by allowing diethyl ether to diffuse into a concentrated solution of tetrahydrofuran.'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0888
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8264
_reflns_number_total             12230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02170k2.cif
_cod_data_source_block           scc76_0m
_cod_depositor_comments
;

2019-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         672.91
_cod_original_formula_moiety
'0.5(C6 Co S10), 0.5(C20 H40 K O8), 0.5(C20 H39 K O8)'
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C23 H39.50 Co0.50 K O8 S5'
_cod_database_code               1543907
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8557(15) 0.1443(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00D), C00W(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,
 H00J), C00Z(H00K,H00L), C010(H01A,H01B), C012(H01C,H01D), C014(H01E,H01F),
 C015(H01G,H01H), C016(H01I,H01J), C017(H2AA,H), C018(H3AA,HA), C019(H01K,H01L),
  C01B(H4AA,HB), C01C(H01M,H01N), C01D(H5AA,HC), C01E(H6AA,HD), C01F(H7AA,HE),
 C01G(H8AA,HF), C01H(H9AA,HG), C01I(H01O,H01P), C01K(H01Q,H01R), C01L(H01S,
 H01T), C01M(H0BA,HH), C01N(H01U,H01V), C01Q(H1BA,HI), C01R(H2BA,HJ), C01S(H01W,
 H01X), C01T(H3BA,HK), C01U(H01Y,HL), C01V(H01Z,HM), C01W(H01,HN), C01X(H4BA,
 HO), C01Y(H0AA,HP), C01Z(H1AA,HQ), C021(H02A,H02B), C022(H02C,H02D), C023(H02E,
 H02F)
3.b Aromatic/amide H refined with riding coordinates:
 C020(H020)
;
_shelx_res_checksum              35499
_olex2_exptl_crystal_mounting_method
'Crystals mounted using paratone oil on a loop.'
_olex2_submission_special_instructions 'No special instructions were received'