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_1566992
_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         'C12 H18 Cu N2 O2, 0.033(H4 O2)'
_chemical_formula_sum            'C12 H18.13 Cu N2 O2.07'
_chemical_formula_weight         287.01
_chemical_name_systematic
'Bis(Acetylacetone)ethylenediamine copper(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_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                 107.444(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   34.5296(12)
_cell_length_b                   7.5713(2)
_cell_length_c                   19.7903(7)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.47
_cell_volume                     4935.9(3)
_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      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.875
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.884
_diffrn_reflns_theta_min         1.236
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8968.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needle
_exptl_crystal_F_000             2395
_exptl_crystal_recrystallization_method
'Recrystalization out of acetone/water layering'
_exptl_crystal_size_max          1.337
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+7.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5440
_reflns_number_total             7427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06130e2.cif
_cod_data_source_block           cuacacenagain
_cod_database_code               1566992
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.202
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(1)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C00M(H00U,H00V), C00N(H00W,H00X), C00V(H00K,H00L), C00Y(H00Q,H00R)
3.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00S), C00I(H00T), C00O(H00O)
3.d Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C), C00Q(H00D,H00E,H00G), C00R(H00Y,H,HA), C00S(H00H,H00I,
 H00J), C00T(H00Z,HB,HC), C00U(H00,HD,HE), C00W(H1,HF,HG), C00X(H00M,H00N,H00P)
;
_shelx_res_checksum              853
_shelx_hkl_checksum              7993
_olex2_exptl_crystal_mounting_method 'Mounted on a loop'
_olex2_submission_original_sample_id MJA-D12PXRD
_olex2_submission_special_instructions 'No special instructions were received'