Molecular electronic spin qubits from a spin-frustrated trinuclear copper complex.
Kintzel, Benjamin; Böhme, Michael; Liu, Junjie; Burkhardt, Anja; Mrozek, Jakub; Buchholz, Axel; Ardavan, Arzhang; Plass, Winfried; Chemical communications (Cambridge, England) 54 (2018) 12934–12937; doi:10.1039/c8cc06741d

data_7122411
_publ_section_title
;
 Molecular electronic spin qubits from a spin-frustrated trinuclear copper
 complex.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12934
_journal_page_last               12937
_journal_paper_doi               10.1039/c8cc06741d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C54.5 H50 Cl1.5 Cu3 N12.5 O10'
_chemical_formula_weight         1283.86
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-18 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   15.064(2)
_cell_length_b                   15.064(2)
_cell_length_c                   29.042(6)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.49
_cell_volume                     5707.4(16)
_computing_cell_refinement       'XDS v. 01 March 2015, built 20150215'
_computing_data_collection
'P11 beamline at PETRA III data collection GUI'
_computing_data_reduction        'XDS v. 01 March 2015, built 20150215'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Single axis goniostat with Pilatus 6M detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            113617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.492
_diffrn_source
'Monochromated X-rays on beamline P11, PETRA III'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 5849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12610
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0752P)^2^+3.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                12271
_reflns_number_total             12610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06741d2.cif
_cod_data_source_block           Cu3py
_cod_depositor_comments          'Adding full bibliography for 7122411.cif.'
_cod_original_cell_volume        5707(2)
_cod_original_formula_sum        'C54.50 H50 Cl1.50 Cu3 N12.50 O10'
_cod_database_code               7122411
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96859