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_1548044
_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
'C197 H337 Co Cr14 F16 N3 Ni2 O77 Ru2, 2(C6 H16 N)'
_chemical_formula_sum            'C209 H369 Co Cr14 F16 N5 Ni2 O77 Ru2'
_chemical_formula_weight         5594.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.8796(5)
_cell_length_b                   24.8796(5)
_cell_length_c                   96.7732(16)
_cell_measurement_reflns_used    36448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3080
_cell_measurement_theta_min      2.3280
_cell_volume                     51876.7(17)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  132.07  255.07   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8672   89.2098 123

  2 omega  -88.61    5.39   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -80.0000   73.8672 -165.7908 94

  3 phi   -186.60  117.64   1.0008   40.0000
omega____ theta____ kappa____ phi______ frames
 146.4096  105.5000   73.8672     -     304

  4 omega   39.94  122.94   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.0000   73.8672  139.2102 83

  5 omega   90.01  166.01   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8672  154.2097 76

  6 phi     29.91  121.99   1.0009   40.0000
omega____ theta____ kappa____ phi______ frames
-145.0403   85.0000   73.8672     -     92

  7 phi     18.46  214.61   1.0008   40.0000
omega____ theta____ kappa____ phi______ frames
-175.7903  113.0000   73.8672     -     196
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      0.0151602000
_diffrn_orient_matrix_UB_12      0.0215281000
_diffrn_orient_matrix_UB_13      0.0151371000
_diffrn_orient_matrix_UB_21      0.0361166000
_diffrn_orient_matrix_UB_22      -0.0351287000
_diffrn_orient_matrix_UB_23      0.0014106000
_diffrn_orient_matrix_UB_31      0.0598352000
_diffrn_orient_matrix_UB_32      0.0584004000
_diffrn_orient_matrix_UB_33      -0.0047594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_number            172691
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.101
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53076
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       needle
_exptl_crystal_F_000             17550
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.363
_refine_ls_abs_structure_details
;
 Flack x determined using 9318 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.158(6)
_refine_ls_extinction_coef       0.00048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         30634
_refine_ls_number_restraints     825
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1276
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3158
_refine_ls_wR_factor_ref         0.3266
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                25557
_reflns_number_total             30634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-13.cif
_cod_data_source_block           xrepw506
_cod_original_cell_volume        51877(2)
_cod_database_code               1548044
_chemical_oxdiff_formula         Cr14Ni2F16O76Ru2Co1C200H300
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C42
 2.4 with sigma of 0.02
 C115-C24
 2.4 with sigma of 0.02
 C42-C115
 2.4 with sigma of 0.02
 C27-C1
 2.4 with sigma of 0.002
 C38-C27
 2.4 with sigma of 0.002
 C38-C1
 2.4 with sigma of 0.002
 C1I-C1B
 2.4 with sigma of 0.02
 C1I-C31
 2.4 with sigma of 0.02
 C31-C1B
 2.4 with sigma of 0.02
 C70-C38 \\sim C70-C1 \\sim C70-C27
 with sigma of 0.002
 C87-C37 \\sim C87-C20 \\sim C87-C19
 with sigma of 0.02
 C31-C109 \\sim C1I-C109 \\sim C1B-C109
 with sigma of 0.02
 C87-C37 \\sim C87-C19 \\sim C87-C20
 with sigma of 0.02
 C95-C17 \\sim C95-C1G \\sim C95-C40
 with sigma of 0.02
 C80-C14 \\sim C80-C1H \\sim C80-C26
 with sigma of 0.02
 C85-C114 \\sim C7-C114 \\sim C8-C114
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C66 \\sim C94 \\sim C10: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
F7 \\sim F4 \\sim F3 \\sim F5 \\sim F6 \\sim F9 \\sim F1 \\sim F8: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C48) = Uanis(C4) = Uanis(C6)
Uanis(Co1A) = Uanis(Ru1)
Uanis(Ru2) = Uanis(Co2A)
4. Rigid body (RIGU) restrains
 O101, C96, O82, C95, C17, C40, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C73, O3, C80, C26, C1H, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, O26, C62, C65, C32, C36, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34, O45, C71, C109, C31, C1B, C1I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, C44, O36, C75, C77, C108, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30, O43, C61, C67, C107, C33, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O36, C44, C75, C15, C77, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C100, C2, C28, C43, C55, O20, O22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C72, N90, C111, C4, C6, C18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N24, C46, C57, C58, C104, C49, C53, O25, O15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O38, C64, C93, C98, C86, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O28, C56, O16, C25, C81, C79, C12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O14, O40, C92, C106, C113, C35, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C87, C19, C20, C99
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O18, O27, C50, C66, C69, C76, C89, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C115, C42, C84, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, O21, C70, C77, C78, C27, C38, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N35, C22, C23, C1J
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F7, Cr9, Cr6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O39, C51, O52, C8, C114, C7, C85
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C83, C5, C11, C21, C54, O12, O33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: Ru1(0.66667) Ru2(0.33333) Co1A(0.33333) Co2A(0.16667)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C72(H72A,H72B), N90(H90A,H90B), C111(H11M,H11N), C4(H4A,H4B)
6.b Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C77(H77A,H77B,
 H77C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C89(H89A,
 H89B,H89C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C108(H10J,H10K,H10L), C110(H11A,H11B,H11C), C112(H11D,H11E,H11F),
 C115(H11G,H11H,H11I), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10M,H10N,H10O), C11(H11J,H11K,H11L),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
  C1B(H1BA,H1BB,H1BC), C1H(H1HA,H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1G(H1GA,H1GB,
 H1GC)
6.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C57(H57), C58(H58), C104(H104), C22(H22), C23(H23), C1J(H1J)
;
_shelx_res_checksum              41286
_shelx_hkl_checksum              99211
_olex2_submission_special_instructions 'No special instructions were received'