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_1548042
_publ_section_title
;
 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         'C45 H69 Co1 N3 O13 Ru2'
_chemical_formula_sum            'C45 H69 Co N3 O13 Ru2'
_chemical_formula_weight         1121.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.263(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3181(5)
_cell_length_b                   23.1069(4)
_cell_length_c                   22.5654(6)
_cell_measurement_reflns_used    21398
_cell_measurement_temperature    150.06(14)
_cell_measurement_theta_max      27.9650
_cell_measurement_theta_min      3.2540
_cell_volume                     10769.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.06(14)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
  1 omega   23.00   66.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  -30.0000 43

  2 omega  -22.00   49.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000   30.0000 71

  3 omega  -10.00   16.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -88.0000   91.0000 26

  4 omega  -92.00    3.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000  150.0000 95

  5 omega  -19.00   48.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000  -60.0000 67

  6 omega  -54.00   19.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000   90.0000 73

  7 omega  -36.00   -3.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   37.0000  -60.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0009014000
_diffrn_orient_matrix_UB_12      0.0239739000
_diffrn_orient_matrix_UB_13      0.0192640000
_diffrn_orient_matrix_UB_21      0.0225183000
_diffrn_orient_matrix_UB_22      -0.0140539000
_diffrn_orient_matrix_UB_23      0.0273148000
_diffrn_orient_matrix_UB_31      0.0258765000
_diffrn_orient_matrix_UB_32      0.0130745000
_diffrn_orient_matrix_UB_33      -0.0060529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80327
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         25077
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0534P)^2^+18.1494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18954
_reflns_number_total             25077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-11.cif
_cod_data_source_block           arepw99
_cod_original_cell_volume        10769.6(4)
_cod_database_code               1548042
_chemical_oxdiff_formula         Ru2Co1C45H69N3O13
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Ru1, Co1A}
{Ru3, Co3A}
{C94, C94A}
2. Others
 Fixed Sof: Ru1(0.6667) Ru2(0.6667) Ru3(0.6667) Ru4(0.6667) Ru5(0.6667)
 Ru6(0.6667) Co4A(0.3333) Co6A(0.3333) Co5A(0.3333) Co1A(0.3333) Co3A(0.3333)
 Co2A(0.3333)
 Fixed Uiso: H58(0.035) H59(0.043) H62(0.038) H61(0.044) H45(0.041) H70(0.048)
 H47(0.052) H11A(0.067) H11B(0.067) H11C(0.067) H46(0.049) H40A(0.07)
 H40B(0.07) H40C(0.07) H88(0.041) H74(0.046) H60(0.047) H26A(0.066) H26B(0.066)
 H26C(0.066) H64(0.049) H49(0.044) H29A(0.069) H29B(0.069) H29C(0.069)
 H43A(0.07) H43B(0.07) H43C(0.07) H92(0.051) H14A(0.07) H14B(0.07) H14C(0.07)
 H78A(0.067) H78B(0.067) H78C(0.067) H72(0.064) H68(0.046) H73(0.059)
 H53A(0.081) H53B(0.081) H53C(0.081) H89(0.054) H13A(0.073) H13B(0.073)
 H13C(0.073) H81A(0.085) H81B(0.085) H81C(0.085) H12A(0.078) H12B(0.078)
 H12C(0.078) H48(0.052) H28A(0.075) H28B(0.075) H28C(0.075) H42A(0.078)
 H42B(0.078) H42C(0.078) H71(0.065) H65(0.063) H113(0.064) H90(0.062)
 H67(0.062) H66(0.068) H91(0.066) H18A(0.091) H18B(0.091) H18C(0.091)
 H117(0.064) H21A(0.093) H21B(0.093) H21C(0.093) H56A(0.109) H56B(0.109)
 H56C(0.109) H55A(0.097) H55B(0.097) H55C(0.097) H20A(0.099) H20B(0.099)
 H20C(0.099) H80A(0.101) H80B(0.101) H80C(0.101) H12D(0.113) H12E(0.113)
 H12F(0.113) H33A(0.111) H33B(0.111) H33C(0.111) H36A(0.099) H36B(0.099)
 H36C(0.099) H12G(0.118) H12H(0.118) H12I(0.118) H35A(0.124) H35B(0.124)
 H35C(0.124) H114(0.089) H116(0.093) H115(0.108) H85A(0.11) H85B(0.11)
 H85C(0.11) H10A(0.083) H10B(0.083) H10C(0.083) H99A(0.101) H99B(0.101)
 H99C(0.101) HA(0.149) HB(0.149) HC(0.149) H1A(0.157) H1B(0.157) H1C(0.157)
 H2A(0.089) H2B(0.089) H2C(0.089) H3A(0.136) H3B(0.136) H3C(0.136) H4A(0.103)
 H4B(0.103) H4C(0.103) H5A(0.132) H5B(0.132) H5C(0.132) H6A(0.136) H6B(0.136)
 H6C(0.136) H7A(0.105) H7B(0.105) H7C(0.105) H8A(0.084) H8B(0.084) H8C(0.084)
 H5AA(0.134) H5AB(0.134) H5AC(0.134) H6AA(0.141) H6AB(0.141) H6AC(0.141)
 H3AA(0.135) H3AB(0.135) H3AC(0.135) H7AA(0.102) H7AB(0.102) H7AC(0.102)
 H4AA(0.104) H4AB(0.104) H4AC(0.104) H99D(0.103) H99E(0.103) H99F(0.103)
 H8AA(0.086) H8AB(0.086) H8AC(0.086) H2AA(0.095) H2AB(0.095) H2AC(0.095)
 H12J(0.09) H12K(0.09) H12L(0.09) H1AA(0.158) H1AB(0.158) H1AC(0.158)
 H85D(0.113) H85E(0.113) H85F(0.113) HAA(0.149) HAB(0.149) HAC(0.149)
 Fixed X: H58(0.3636) H59(0.3838) H62(0.1879) H61(0.2043) H45(0.7805)
 H70(0.0454) H47(0.7914) H11A(0.4659) H11B(0.5096) H11C(0.5186) H46(0.7888)
 H40A(0.1362) H40B(0.0921) H40C(0.1558) H88(0.6379) H74(0.0931) H60(0.3037)
 H26A(0.2326) H26B(0.2001) H26C(0.2442) H64(0.3896) H49(0.7803) H29A(0.1525)
 H29B(0.1074) H29C(0.0854) H43A(0.0922) H43B(0.0283) H43C(0.0331) H92(0.8257)
 H14A(0.3716) H14B(0.3809) H14C(0.4333) H78A(0.5671) H78B(0.5862) H78C(0.5132)
 H72(-0.081) H68(0.4384) H73(-0.0049) H53A(0.1248) H53B(0.1908) H53C(0.1442)
 H89(0.6282) H13A(0.4408) H13B(0.5032) H13C(0.4942) H81A(0.5751) H81B(0.5501)
 H81C(0.5023) H12A(0.973) H12B(1.0073) H12C(0.9611) H48(0.7881) H28A(0.0688)
 H28B(0.0915) H28C(0.126) H42A(0.0424) H42B(0.0023) H42C(-0.0025) H71(-0.0544)
 H65(0.4703) H113(0.6255) H90(0.7197) H67(0.5207) H66(0.5371) H91(0.819)
 H18A(0.3499) H18B(0.2821) H18C(0.3268) H117(0.811) H21A(0.369) H21B(0.3453)
 H21C(0.3131) H56A(0.2799) H56B(0.2707) H56C(0.2335) H55A(0.1097) H55B(0.1282)
 H55C(0.1654) H20A(0.2051) H20B(0.2367) H20C(0.1921) H80A(0.5266) H80B(0.4724)
 H80C(0.5202) H12D(0.927) H12E(0.8864) H12F(0.9613) H33A(0.278) H33B(0.3129)
 H33C(0.2701) H36A(0.442) H36B(0.4185) H36C(0.3843) H12G(0.8967) H12H(0.9425)
 H12I(0.8676) H35A(0.4297) H35B(0.3644) H35C(0.4072) H114(0.6074) H116(0.7972)
 H115(0.6949) H85A(0.8433) H85B(0.8738) H85C(0.9184) H10A(0.6676) H10B(0.6655)
 H10C(0.6067) H99A(0.9707) H99B(0.9473) H99C(0.9923) HA(0.9287) HB(0.9787)
 HC(0.934) H1A(0.8593) H1B(0.934) H1C(0.8856) H2A(0.5316) H2B(0.5908)
 H2C(0.548) H3A(0.5972) H3B(0.5625) H3C(0.6379) H4A(0.9299) H4B(0.9524)
 H4C(0.8806) H5A(0.5782) H5B(0.6146) H5C(0.6538) H6A(0.5443) H6B(0.5424)
 H6C(0.508) H7A(0.9116) H7B(0.8683) H7C(0.8394) H8A(0.5998) H8B(0.5378)
 H8C(0.5512) H5AA(0.6791) H5AB(0.6831) H5AC(0.6264) H6AA(0.6066) H6AB(0.5589)
 H6AC(0.5404) H3AA(0.544) H3AB(0.6062) H3AC(0.557) H7AA(0.8441) H7AB(0.9052)
 H7AC(0.8448) H4AA(0.9152) H4AB(0.9584) H4AC(0.9761) H99D(0.9557) H99E(0.916)
 H99F(0.9765) H8AA(0.558) H8AB(0.5833) H8AC(0.631) H2AA(0.5582) H2AB(0.54)
 H2AC(0.5093) H12J(0.627) H12K(0.5779) H12L(0.652) H1AA(0.8832) H1AB(0.9536)
 H1AC(0.9215) H85D(0.8529) H85E(0.8714) H85F(0.9259) HAA(0.9477) HAB(0.975)
 HAC(0.9205)
 Fixed Y: H58(0.2286) H59(0.3256) H62(0.2642) H61(0.361) H45(0.0233) H70(-
 0.0154) H47(-0.1459) H11A(0.0818) H11B(0.0925) H11C(0.1306) H46(-0.0704)
 H40A(0.0879) H40B(0.1363) H40C(0.1532) H88(0.1957) H74(0.0201) H60(0.3933)
 H26A(0.1752) H26B(0.2345) H26C(0.2295) H64(-0.0717) H49(-0.0289) H29A(0.2691)
 H29B(0.2716) H29C(0.2374) H43A(0.2185) H43B(0.2015) H43C(0.1941) H92(0.2153)
 H14A(0.2094) H14B(0.153) H14C(0.202) H78A(0.2778) H78B(0.3396) H78C(0.321)
 H72(-0.0474) H68(-0.028) H73(-0.0133) H53A(-0.0336) H53B(-0.0241) H53C(-
 0.0741) H89(0.2224) H13A(0.2272) H13B(0.2203) H13C(0.1822) H81A(0.3635)
 H81B(0.3161) H81C(0.3444) H12A(0.1324) H12B(0.0749) H12C(0.0754) H48(-0.1234)
 H28A(0.1488) H28B(0.1836) H28C(0.1255) H42A(0.0489) H42B(0.0895) H42C(0.0968)
 H71(-0.0492) H65(-0.1403) H113(0.2946) H90(0.2457) H67(-0.0949) H66(-0.1527)
 H91(0.2416) H18A(0.0388) H18B(0.0609) H18C(0.026) H117(0.3206) H21A(-0.0651)
 H21B(-0.0801) H21C(-0.1101) H56A(-0.0955) H56B(-0.1495) H56C(-0.1458) H55A(-
 0.1181) H55B(-0.1598) H55C(-0.1635) H20A(-0.0772) H20B(-0.0462) H20C(-0.0112)
 H80A(0.204) H80B(0.2461) H80C(0.2177) H12D(0.1439) H12E(0.0941) H12F(0.0868)
 H33A(0.1272) H33B(0.0923) H33C(0.0598) H36A(0.129) H36B(0.1336) H36C(0.1701)
 H12G(-0.0043) H12H(-0.0048) H12I(0.0024) H35A(0.0251) H35B(-0.0038)
 H35C(0.0287) H114(0.3706) H116(0.3945) H115(0.4225) H85A(0.3843) H85B(0.3405)
 H85C(0.3831) H10A(-0.037) H10B(-0.0095) H10C(-0.046) H99A(0.1616) H99B(0.1005)
 H99C(0.1377) HA(0.2471) HB(0.2861) HC(0.2435) H1A(0.3883) H1B(0.3765)
 H1C(0.3394) H2A(0.0392) H2B(0.0746) H2C(0.1) H3A(0.0348) H3B(0.0367)
 H3C(0.0298) H4A(0.2485) H4B(0.2285) H4C(0.248) H5A(0.1252) H5B(0.1797)
 H5C(0.1245) H6A(0.1181) H6B(0.1759) H6C(0.1204) H7A(0.1312) H7B(0.0926)
 H7C(0.1485) H8A(0.0004) H8B(-0.0089) H8C(0.0515) H5AA(0.1368) H5AB(0.0712)
 H5AC(0.0932) H6AA(0.2019) H6AB(0.1615) H6AC(0.184) H3AA(0.0634) H3AB(0.0361)
 H3AC(0.0701) H7AA(0.2154) H7AB(0.1886) H7AC(0.1497) H4AA(0.254) H4AB(0.2136)
 H4AC(0.2236) H99D(0.1087) H99E(0.0818) H99F(0.1207) H8AA(-0.0318) H8AB(0.0023)
 H8AC(-0.0363) H2AA(0.1164) H2AB(0.0975) H2AC(0.0654) H12J(0.0608) H12K(0.0093)
 H12L(-0.0017) H1AA(0.3774) H1AB(0.3668) H1AC(0.3222) H85D(0.3705) H85E(0.3097)
 H85F(0.3541) HAA(0.2489) HAB(0.2909) HAC(0.2464)
 Fixed Z: H58(0.7174) H59(0.7096) H62(0.7052) H61(0.6972) H45(0.6246)
 H70(0.6467) H47(0.6639) H11A(0.9572) H11B(0.9178) H11C(0.9781) H46(0.5954)
 H40A(0.5156) H40B(0.4718) H40C(0.5292) H88(0.8967) H74(0.8272) H60(0.6996)
 H26A(0.9321) H26B(0.936) H26C(0.8962) H64(0.7097) H49(0.7891) H29A(0.801)
 H29B(0.84) H29C(0.7753) H43A(0.5717) H43B(0.5146) H43C(0.5854) H92(0.9745)
 H14A(0.912) H14B(0.9531) H14C(0.9748) H78A(0.8247) H78B(0.8093) H78C(0.7838)
 H72(0.729) H68(0.8886) H73(0.825) H53A(0.5674) H53B(0.5592) H53C(0.5218)
 H89(0.9905) H13A(0.849) H13B(0.9113) H13C(0.851) H81A(0.6963) H81B(0.6428)
 H81C(0.6704) H12A(0.906) H12B(0.9379) H12C(0.8655) H48(0.7632) H28A(0.8322)
 H28B(0.8966) H28C(0.8925) H42A(0.5371) H42B(0.564) H42C(0.4933) H71(0.6395)
 H65(0.737) H113(0.5886) H90(1.079) H67(0.9203) H66(0.8434) H91(1.07)
 H18A(0.9578) H18B(0.9539) H18C(1.0139) H117(0.6515) H21A(0.9481) H21B(1.0034)
 H21C(0.9365) H56A(0.6048) H56B(0.6426) H56C(0.5682) H55A(0.6273) H55B(0.5822)
 H55C(0.6565) H20A(0.9305) H20B(0.997) H20C(0.9369) H80A(0.7398) H80B(0.6972)
 H80C(0.6696) H12D(0.9887) H12E(1.0024) H12F(1.0221) H33A(0.5444) H33B(0.5073)
 H33C(0.5381) H36A(0.6499) H36B(0.5752) H36C(0.6119) H12G(0.8861) H12H(0.9586)
 H12I(0.939) H35A(0.6433) H35B(0.5994) H35C(0.5686) H114(0.5174) H116(0.5798)
 H115(0.5149) H85A(0.8785) H85B(0.935) H85C(0.9163) H10A(0.8122) H10B(0.875)
 H10C(0.8298) H99A(0.7432) H99B(0.7134) H99C(0.6894) HA(0.8275) HB(0.8801)
 HC(0.8987) H1A(0.7969) H1B(0.8208) H1C(0.7649) H2A(0.8195) H2B(0.8657)
 H2C(0.7986) H3A(0.5846) H3B(0.5098) H3C(0.5414) H4A(0.6863) H4B(0.6316)
 H4C(0.615) H5A(0.4542) H5B(0.4922) H5C(0.4883) H6A(0.5947) H6B(0.5576)
 H6C(0.5202) H7A(0.5775) H7B(0.6025) H7C(0.5624) H8A(0.7065) H8B(0.7222)
 H8C(0.698) H5AA(0.5019) H5AB(0.5211) H5AC(0.4596) H6AA(0.5138) H6AB(0.4612)
 H6AC(0.5175) H3AA(0.5032) H3AB(0.5549) H3AC(0.5761) H7AA(0.5767) H7AB(0.569)
 H7AC(0.5596) H4AA(0.6779) H4AB(0.7335) H4AC(0.6733) H99D(0.7165) H99E(0.6492)
 H99F(0.6586) H8AA(0.7535) H8AB(0.7076) H8AC(0.7624) H2AA(0.799) H2AB(0.7276)
 H2AC(0.7705) H12J(0.8863) H12K(0.8635) H12L(0.8814) H1AA(0.787) H1AB(0.8368)
 H1AC(0.7814) H85D(0.9045) H85E(0.937) H85F(0.9411) HAA(0.8576) HAB(0.9164)
 HAC(0.9123)
;
_shelx_res_checksum              93125
_shelx_hkl_checksum              44877
_olex2_submission_special_instructions 'No special instructions were received'