Chemical Control of Spin-Lattice Relaxation to Create a Room Temperature Molecular Qubit
Amdur, Moses J.; Mullin, Kathleen; Waters, Michael; Puggioni, Danilo; Wojnar, Michael; Gu, Mingqiang; Sun, Lei; Oyala, Paul; Rondinelli, James; Freedman, Danna; Chemical Science  (2022) –; doi:10.1039/D1SC06130E

data_1566990
_publ_section_title
;
 Chemical Control of Spin-Lattice Relaxation to Create a Room Temperature
 Molecular Qubit
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06130E
_journal_year                    2022
_chemical_formula_moiety         'C14 H26 N4 Zn'
_chemical_formula_sum            'C14 H26 N4 Zn'
_chemical_formula_weight         315.76
_chemical_name_systematic        'Zinc Bis(N,N'-Dimethyl-4-penten-2-amine)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0640(4)
_cell_length_b                   11.9661(5)
_cell_length_c                   10.8780(3)
_cell_measurement_reflns_used    6148
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.2420
_cell_measurement_theta_min      2.3790
_cell_volume                     1570.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  66.00   0.50    6.00    --   18.37  77.00   0.00  138
  2  \w     -1.00  43.00   0.50    6.00    --   18.37  -2.00 170.00   88
  3  \w     33.00  70.00   0.50    6.00    --   18.37-134.00 137.00   74
  4  \w    -55.00  13.00   0.50    6.00    --   18.37 -37.00-180.00  136
  5  \w    -71.00 -46.00   0.50    6.00    --  -18.84 138.00 -68.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580286000
_diffrn_orient_matrix_UB_12      -0.0097313000
_diffrn_orient_matrix_UB_13      0.0004104000
_diffrn_orient_matrix_UB_21      0.0095951000
_diffrn_orient_matrix_UB_22      -0.0584691000
_diffrn_orient_matrix_UB_23      0.0017300000
_diffrn_orient_matrix_UB_31      -0.0000083000
_diffrn_orient_matrix_UB_32      0.0014840000
_diffrn_orient_matrix_UB_33      0.0651396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.736
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0364P)^2^+0.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2531
_reflns_number_total             3287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06130e2.cif
_cod_data_source_block           znme2nac
_cod_database_code               1566990
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ZnC14N4H26
_chemical_oxdiff_usercomment     NoTwin
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C008(H00D,H00E,H00F), C009(H00G,H00H,H00I), C00A(H00J,
 H00K,H00L)
;
_shelx_res_checksum              75508
_shelx_hkl_checksum              36333
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.598