A modular design of molecular qubits to implement universal quantum gates
Jesus Ferrando-Soria; Eufemio Moreno Pineda; Alessandro Chiesa; Antonio Fernandez; Samantha A. Magee; Stefano Carretta; Paolo Santini; Inigo J. Vitorica-Yrezabal; Floriana Tuna; Grigore A. Timco; Eric J.L. McInnes; Richard E.P. Winpenny; Nature Communications 7 (2016) 11377–; doi:10.1038/ncomms11377

data_1548050
_publ_section_title
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 A modular design of molecular qubits to implement universal quantum gates
;
_journal_name_full               'Nature Communications'
_journal_page_first              11377
_journal_paper_doi               10.1038/ncomms11377
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C91 H145 Cr7.04 F8 N3 Ni0.96 O32, C6 H16 N'
_chemical_formula_sum            'C97 H161 Cr7.04 F8 N4 Ni0.96 O32'
_chemical_formula_weight         2469.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 103.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7978(4)
_cell_length_b                   31.2594(11)
_cell_length_c                   24.9128(9)
_cell_measurement_reflns_used    10808
_cell_measurement_temperature    150.06(14)
_cell_measurement_theta_max      27.8250
_cell_measurement_theta_min      3.2070
_cell_volume                     12735.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.06(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
In order to address the missing FCF reflexions, we tried a reduction of beam
 stop mask and it did not yield any significant improvement. Most of those
 missing strong reflections appeared to be very strong and were treated as
 overflows.

  1 omega  -71.00   31.00   1.0000   10.7400
omega____ theta____ kappa____ phi______ frames
    -      -21.1798    0.0000 -180.0000 102

  2 omega  -87.00   12.00   1.0000   10.7400
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000 -150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0364772000
_diffrn_orient_matrix_UB_12      -0.0036573000
_diffrn_orient_matrix_UB_13      -0.0090853000
_diffrn_orient_matrix_UB_21      0.0231150000
_diffrn_orient_matrix_UB_22      0.0092851000
_diffrn_orient_matrix_UB_23      0.0246470000
_diffrn_orient_matrix_UB_31      0.0040047000
_diffrn_orient_matrix_UB_32      -0.0203713000
_diffrn_orient_matrix_UB_33      0.0128793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44720
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             5179
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1554
_refine_ls_number_reflns         25814
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0404P)^2^+14.8057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17421
_reflns_number_total             25814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-18.cif
_cod_data_source_block           arepw210
_cod_database_code               1548050
_chemical_oxdiff_formula         Cr7Ni1F8O32C90H150
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{Ni1B, Cr1A}
3. Restrained distances
 C93-C92
 1.54 with sigma of 0.02
 C93-C94
 1.54 with sigma of 0.02
 C76A-C73 \\sim C73-C75
 with sigma of 0.02
 C75A-C73 \\sim C73-C74
 with sigma of 0.02
 C74A-C73 \\sim C73-C76
 with sigma of 0.02
 C84-C83 \\sim C83-C84A
 with sigma of 0.02
 C85-C83 \\sim C83-C85A
 with sigma of 0.02
 C86-C83 \\sim C83-C86A
 with sigma of 0.02
 C30-C28 \\sim C28-C30A
 with sigma of 0.02
 C89-C88 \\sim C88-C89A
 with sigma of 0.02
 C90-C88 \\sim C88-C90A
 with sigma of 0.02
 C91-C88 \\sim C88-C91A
 with sigma of 0.02
 C39-C38 \\sim C38-C39A
 with sigma of 0.02
 C41A-C38 \\sim C38-C41
 with sigma of 0.02
 C40-C38 \\sim C38-C40A
 with sigma of 0.02
 C29-C28 \\sim C28-C29A
 with sigma of 0.02
 C71A-C68 \\sim C68-C71
 with sigma of 0.02
 C70A-C68 \\sim C68-C70
 with sigma of 0.02
 C69A-C68 \\sim C68-C69
 with sigma of 0.02
 C68-C69 \\sim C68-C70 \\sim C68-C71
 with sigma of 0.02
 C69-C70 \\sim C69-C71 \\sim C70-C71
 with sigma of 0.02
 C69A-C70A \\sim C69A-C71A \\sim C70A-C71A
 with sigma of 0.02
 C68-C69A \\sim C68-C70A \\sim C68-C71A
 with sigma of 0.02
 C95-N4 \\sim N4-C94
 with sigma of 0.02
 C31-C28 \\sim C28-C31A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C69 \\sim C69A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C70 \\sim C70A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Ni1B) = Uanis(Cr1A)
Uanis(Ni1B) = Uanis(Cr1A)
Uanis(Ni1A) = Uanis(Cr1)
5. Rigid body (RIGU) restrains
 C75, C73, C74, C76, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75A, C74A, C76A, C73, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85A, C83, C86A, C84A, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C83, C85, C84, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90A, C88, C91A, C89A, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90, C88, C91, C89, F7, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C38, C40, C41, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40A, C41A, C38, C39A, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C31A, C30A, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C68, C71, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70A, C68, C71A, C69A, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C96, C95, N4, C94, C93, C92
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C28, C29, C30, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C54, C55, C53, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cr1)+Sof(Ni1A)]+1*[Sof(Cr1A)+Sof(Ni1B)]=1 with esd of 0.01
 Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(1)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=Sof(H85E)=
 Sof(H85F)=1-FVAR(2)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 FVAR(2)
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(3)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(3)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(4)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(5)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(5)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(6)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(6)
 Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=
 Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=1-FVAR(7)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(7)
 Sof(Ni1A)=1-FVAR(8)
 Sof(Cr1)=FVAR(8)
 Sof(Ni1B)=1-FVAR(9)
 Sof(Cr1A)=FVAR(9)
 Sof(H95C)=Sof(H95D)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C96A)=Sof(H96C)=
 Sof(H96D)=1-FVAR(10)
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C95(H95C,H95D),
 C96(H96A,H96B), C96A(H96C,H96D)
7.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30A(H30D,
 H30E,H30F), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C41(H41A,H41B,
 H41C), C41A(H41D,H41E,H41F), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F),
 C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F), C71(H71A,H71B,H71C), C71A(H71D,H71E,
 H71F), C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F), C75(H75A,H75B,H75C),
 C75A(H75D,H75E,H75F), C76(H76A,H76B,H76C), C76A(H76D,H76E,H76F), C84(H84A,H84B,
 H84C), C84A(H84D,H84E,H84F), C85(H85A,H85B,H85C), C85A(H85D,H85E,H85F),
 C86(H86A,H86B,H86C), C86A(H86D,H86E,H86F), C89(H89A,H89B,H89C), C89A(H89D,H89E,
 H89F), C90(H90A,H90B,H90C), C90A(H90D,H90E,H90F), C91(H91A,H91B,H91C),
 C91A(H91D,H91E,H91F), C97(H97A,H97B,H97C), C97(H97D,H97E,H97F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C92(H92A,H92B,H92C)
;
_shelx_res_checksum              62844
_shelx_hkl_checksum              17972
_olex2_submission_special_instructions 'No special instructions were received'