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_1543906
_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(C36 H30 N P2)'
_chemical_formula_sum            'C78 H60 Co N2 P4 S10'
_chemical_formula_weight         1528.78
_chemical_name_systematic        '[bis(triphenylphosphine)iminium]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 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.969(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6545(4)
_cell_length_b                   20.7093(10)
_cell_length_c                   35.6868(14)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.019
_cell_measurement_theta_min      4.269
_cell_volume                     7134.1(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.664
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.664
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30065
_diffrn_reflns_point_group_measured_fraction_full 0.664
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         55.139
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  0.3030
_exptl_absorpt_correction_T_min  0.1833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0835 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.6050. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_preparation
'Prepared by ligating the sodium salt of dmit to cobalt dichloride in methanol followed by addition of bis(triphenylphosphine)iminium chloride.'
_exptl_crystal_recrystallization_method
'Crystallized by allowing diethyl ether to diffuse into a concentrated solution of the product in acetonitrile.'
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0444P)^2^+11.2781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6631
_reflns_number_total             8581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02170k2.cif
_cod_data_source_block           cu_scc69_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         115.37
_cod_original_formula_moiety         '0.08(C6 Co S10), 0.15(C36 H30 N P2)'
_cod_original_formula_units_Z            53
_cod_original_formula_sum        'C5.89 H4.53 Co0.08 N0.15 P0.30 S0.75'
_cod_database_code               1543906
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.240
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C015(H015), C016(H016), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N)
;
_olex2_exptl_crystal_mounting_method 'Mounted using paratone oil on a loop.'
_olex2_submission_special_instructions 'No special instructions were received'