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_1548043
_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         'C45 H69 Co1 N3 O13 Ru2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C46 H71 Cl2 Co F6 N3 O13 P Ru2'
_chemical_formula_weight         1350.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                84.303(4)
_cell_angle_beta                 88.505(4)
_cell_angle_gamma                68.403(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4660(5)
_cell_length_b                   14.9252(9)
_cell_length_c                   18.9394(8)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5110
_cell_measurement_theta_min      2.3670
_cell_volume                     2998.5(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0117308000
_diffrn_orient_matrix_UB_12      -0.0249039000
_diffrn_orient_matrix_UB_13      -0.0297107000
_diffrn_orient_matrix_UB_21      0.0257441000
_diffrn_orient_matrix_UB_22      -0.0430266000
_diffrn_orient_matrix_UB_23      0.0211204000
_diffrn_orient_matrix_UB_31      -0.0580722000
_diffrn_orient_matrix_UB_32      -0.0037694000
_diffrn_orient_matrix_UB_33      0.0028796000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14377
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.611
_diffrn_reflns_theta_min         2.648
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85089
_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 dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.359
_refine_diff_density_min         -2.321
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.437
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1192
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3372
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11205
_reflns_number_total             14377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-12.cif
_cod_data_source_block           sam236_twin1_hklf4
_cod_database_code               1548043
_chemical_oxdiff_formula         'C11 H10 N O'
_diffrn_oxdiff_twin_integration_method simultaneous
_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
2. Uiso/Uaniso restraints and constraints
Uanis(Ru3) = Uanis(Co3A)
Uanis(Co2A) = Uanis(Ru2)
Uanis(Ru1) = Uanis(Co1A)
3. Rigid body (RIGU) restrains
 C1F, C1E, C16, C11, C15, O31, O10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C39, C50, C8, C19, C13, O7, O17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C27, N20, C23, C9, C51, C49
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, O8, O11, C20, C1D, C1B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: Ru1(0.66667) Ru2(0.66667) Ru3(0.66667) Co3A(0.33333) Co2A(0.33333)
 Co1A(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB)
5.b Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C8(H8A,H8B,
 H8C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C4(H4A,H4B,
 H4C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C12(H12A,
 H12B,H12C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC),
 C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C27(H27), C35(H35), C38(H38), C41(H41), C42(H42), C49(H49),
 C51(H51), C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_shelx_res_checksum              13266
_shelx_hkl_checksum              95394
_olex2_submission_special_instructions 'No special instructions were received'