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_1566989
_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 Cu N4, C1.228 H2.131 Cu0.071 N0.302'
_chemical_formula_sum            'C15.23 H28.13 Cu1.07 N4.3'
_chemical_formula_weight         339.66
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-15
_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                   11.819(2)
_cell_length_b                   12.632(2)
_cell_length_c                   10.1183(16)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    99.93
_cell_measurement_theta_max      36.69
_cell_measurement_theta_min      2.36
_cell_volume                     1510.6(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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_temperature      99.93
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            45872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.099
_diffrn_reflns_theta_min         2.360
_diffrn_source_current           29.0
_diffrn_source_power             1.45
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 86717 reflections, Rint = 0.2239
 (20441 with I > 3sig(I), Rint = 0.2214)
;
_exptl_crystal_colour            'clear reddish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       needle
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.7404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2842
_reflns_number_total             3754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06130e2.cif
_cod_data_source_block           cume2nacortho_sqd
_cod_original_cell_volume        1510.7(4)
_cod_original_formula_sum        'C15.23 H28.13 Cu1.07 N4.30'
_cod_database_code               1566989
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.593
_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
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(C6)=Sof(H6)=FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(4)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(5)
3.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C6(H6)
3.b Idealised Me refined as rotating group:
 C007(H00A,H00B,H00C), C008(H00D,H00E,H00F), C009(H00G,H00H,H00I), C00A(H00J,
 H00K,H00L), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              81143
_shelx_hkl_checksum              57122
_olex2_submission_special_instructions 'No special instructions were received'