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_1566991
_publ_section_title
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 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 N2 Ni O2, 0.5(H2 O)'
_chemical_formula_sum            'C12 H19 N2 Ni O2.5'
_chemical_formula_weight         290.00
_chemical_name_systematic        Ni(acacen)
_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
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2021-08-16 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.032(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1206(17)
_cell_length_b                   8.3405(5)
_cell_length_c                   17.7408(14)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.34
_cell_volume                     2578.1(5)
_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 0.931
_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  0.1171
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.984
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8454.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_preparation
'Reaction of Acacen and NiCl2 in basic water at reflux'
_exptl_crystal_recrystallization_method
'Layering a methanol solution of Ni(acacen) over water'
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0484P)^2^+3.4805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2669
_reflns_number_total             4178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06130e2.cif
_cod_data_source_block           nic2
_cod_original_cell_volume        2578.1(4)
_cod_original_formula_sum        'C12 H19 N2 Ni O2.50'
_cod_database_code               1566991
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.485
_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
 Fixed Sof: H00S(0.5) H004(0.5)
3.a Free rotating group:
 O004(H00S,H004)
3.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00D(H00D,H00E)
3.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00F)
3.d Idealised Me refined as rotating group:
 C00F(H00G,H00H,H00I), C00G(H00J,H00K,H00L), C00H(H00M,H00N,H00O), C00I(H00P,
 H00Q,H00R)
;
_shelx_res_checksum              6688
_shelx_hkl_checksum              24722
_olex2_submission_special_instructions 'No special instructions were received'