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_4130986
_publ_section_title
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 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         '2(C24 H20 P), C6 O S10 V'
_chemical_formula_sum            'C54 H40 O P2 S10 V'
_chemical_formula_weight         1138.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-23
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.532(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0123(6)
_cell_length_b                   15.1690(9)
_cell_length_c                   15.0740(8)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.59
_cell_volume                     2510.2(2)
_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      100.07
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         2.290
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8937.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0450
_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^)+4.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4005
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08467_si_003.cif
_cod_data_source_block           compandabscorr
_cod_database_code               4130986
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S2A)=Sof(S1A)=Sof(C1A)=Sof(C2A)=Sof(S3A)=Sof(S4A)=Sof(C3A)=Sof(S5A)=1-
 FVAR(1)
 Sof(S4)=Sof(S1)=Sof(S3)=Sof(S2)=Sof(S5)=Sof(C2)=Sof(C3)=Sof(C1)=FVAR(1)
 Fixed Sof: V1(0.5) O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C23(H23), C27(H27), C15(H15), C11(H11), C13(H13),
 C18(H18), C9(H9), C8(H8), C7(H7), C14(H14), C12(H12), C24(H24), C19(H19),
 C17(H17), C6(H6), C25(H25), C26(H26), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'