Long Coherence Times in Nuclear Spin-Free Vanadyl Qubits.
Yu, Chung-Jui; Graham, Michael J.; Zadrozny, Joseph M.; Niklas, Jens; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Poluektov, Oleg G.; Freedman, Danna E.; Journal of the American Chemical Society 138 (2016) 14678–14685; doi:10.1021/jacs.6b08467

data_4130983
_publ_section_title
;
 Long Coherence Times in Nuclear Spin-Free Vanadyl Qubits.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14678
_journal_page_last               14685
_journal_paper_doi               10.1021/jacs.6b08467
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C16 O S16 V, 2(C24 H20 P), C H3 O'
_chemical_formula_sum            'C64 H40 N O2 P2 S16 V'
_chemical_formula_weight         1480.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-19
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                80.5700(10)
_cell_angle_beta                 79.2170(10)
_cell_angle_gamma                70.8850(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7702(3)
_cell_length_b                   12.3858(3)
_cell_length_c                   13.0046(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.23
_cell_volume                     1600.33(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'QuazarTM optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.934
_diffrn_reflns_theta_min         2.755
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0754 before and 0.0376 after correction. The Ratio of minimum to maximum transmission is 0.9345. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0285P)^2^+1.8690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7201
_reflns_number_total             7637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08467_si_002.cif
_cod_data_source_block           compset
_cod_database_code               4130983
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: V00A(0.5) O017(0.5) O018(0.5) C019(0.5) H01A(0.5) H01B(0.5)
 H01C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016)
3.b Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'