Coupling molecular spin centers to microwave planar resonators: towards integration of molecular qubits in quantum circuits.
Bonizzoni, C.; Ghirri, A.; Bader, K.; van Slageren, J.; Perfetti, M.; Sorace, L.; Lan, Y.; Fuhr, O.; Ruben, M.; Affronte, M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16596–16603; doi:10.1039/c6dt01953f

data_7039845
_publ_section_title
;
 Coupling molecular spin centers to microwave planar resonators: towards
 integration of molecular qubits in quantum circuits.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16596
_journal_page_last               16603
_journal_paper_doi               10.1039/c6dt01953f
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C64 H32 Er N16, C16 H36 N, C4 H10 O'
_chemical_formula_sum            'C84 H78 Er N17 O'
_chemical_formula_weight         1508.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-07 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.078(5)
_cell_length_b                   25.503(5)
_cell_length_c                   11.489(2)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      1.56
_cell_volume                     7348(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.1451
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30291
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.641
_diffrn_reflns_theta_min         1.139
_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 2357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         12404
_refine_ls_number_restraints     1071
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                7610
_reflns_number_total             12404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01953f1.cif
_cod_data_source_block           sk-290
_cod_depositor_comments          'Adding full bibliography for 7039845.cif.'
_cod_database_code               7039845
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C81 = O1-C83
 1.4 with sigma of 0.02
 C80A-C79B = C80B-C79A = C79B-C78 = C79A-C78 = C71B-C70B = C71A-C70A = C70A-C69
 1.54 with sigma of 0.02
 C70B-C69 = C72A-C71A = C72B-C71B
 1.54 with sigma of 0.02
 C84-C83 = C82-C81
 1.53 with sigma of 0.02
 C79B-C78 \\sim C79A-C78 \\sim C80A-C79B \\sim C80B-C79A
 with sigma of 0.02
 C70A-C69 \\sim C70B-C69 \\sim C71A-C70A \\sim C71B-C70B \\sim C72B-C71B \\sim
C72A-C71A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C79B) = Uanis(C79A)
Uanis(C80B) = Uanis(C80A)
Uanis(C70A) = Uanis(C70B)
Uanis(C71B) = Uanis(C71A)
Uanis(C72A) = Uanis(C72B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C79B)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(1)
 Sof(C80B)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C79A)=Sof(H79C)=Sof(H79D)=FVAR(1)
 Fixed Sof: H69A(0.45) H69B(0.45) H69C(0.55) H69D(0.55) C70A(0.45) H70A(0.45)
 H70B(0.45) C71B(0.55) H71A(0.55) H71B(0.55) C72A(0.45) H72A(0.45) H72B(0.45)
 H72C(0.45) H78C(0.4) H78D(0.4) H78A(0.6) H78B(0.6) C71A(0.45) H71C(0.45)
 H71D(0.45) C72B(0.55) H72D(0.55) H72E(0.55) H72F(0.55) C70B(0.55) H70C(0.55)
 H70D(0.55)
6.a Riding coordinates:
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C)
6.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B), C69(H69C,
 H69D), C70A(H70A,H70B), C71B(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B),
 C75(H75A,H75B), C77(H77A,H77B), C78(H78C,H78D), C78(H78A,H78B), C79B(H79A,
 H79B), C81(H81A,H81B), C83(H83A,H83B), C79A(H79C,H79D), C71A(H71C,H71D),
 C70B(H70C,H70D)
6.c Me refined with riding coordinates:
 C72A(H72A,H72B,H72C), C72B(H72D,H72E,H72F)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30),
  C35(H35), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C51(H51), C52(H52), C53(H53), C54(H54), C59(H59), C60(H60), C61(H61),
  C62(H62)
6.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C80B(H80A,H80B,H80C), C80A(H80D,
 H80E,H80F)
;
_shelx_res_checksum              51922
_olex2_submission_special_instructions 'No special instructions were received'