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_1548048
_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
'C32 H20 Co N6 O4, C H3 O, C H4 O, 2(B F4), O'
_chemical_formula_sum            'C34 H27 B2 Co F8 N6 O7'
_chemical_formula_weight         864.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.060(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.103(2)
_cell_length_b                   9.0797(4)
_cell_length_c                   21.8936(12)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.3750
_cell_measurement_theta_min      2.2930
_cell_volume                     7660.8(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  103.97  244.97   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.8669   49.2094 94

  2 phi    -25.79  332.56   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 127.8197  100.0000   73.8669     -     239

  3 omega  -83.79  103.71   1.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   73.8669 -165.7912 125

  4 omega  121.21  262.21   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  139.2094 94

  5 phi    -68.32  152.09   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 117.3197  110.5000   73.8669     -     147

  6 phi     80.72  230.66   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 169.2097  112.0000   73.8669     -     100

  7 phi    -25.79  214.11   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
-140.8506  110.0000   73.8669     -     160

  8 omega   80.20  152.19   1.4997   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0000   73.8669  -90.7906 48

  9 omega  -37.42   51.08   1.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   73.8669  -65.7906 59

 10 phi      5.34  149.28   1.4994   25.0000
omega____ theta____ kappa____ phi______ frames
 -58.1803  -52.0000   73.8669     -     96

 11 omega   18.21  103.71   1.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   73.8669   69.2094 57

 12 omega   76.21  152.71   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.5000   73.8669   11.7088 51

 13 phi    217.11  301.07   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 165.1497  105.0000   73.8669     -     56
;
_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      -0.0072955000
_diffrn_orient_matrix_UB_12      0.0104857000
_diffrn_orient_matrix_UB_13      -0.0392987000
_diffrn_orient_matrix_UB_21      -0.0727714000
_diffrn_orient_matrix_UB_22      -0.0032962000
_diffrn_orient_matrix_UB_23      -0.0069193000
_diffrn_orient_matrix_UB_31      -0.0010029000
_diffrn_orient_matrix_UB_32      0.1691772000
_diffrn_orient_matrix_UB_33      0.0022853000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27391
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.293
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1650P)^2^+8.5290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2723
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4255
_reflns_number_total             6898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-16.cif
_cod_data_source_block           Co(ST)2
_cod_original_cell_volume        7660.9(7)
_cod_database_code               1548048
_chemical_oxdiff_formula         CoN6B2F8C100H100
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B2-F6
 1.4 with sigma of 0.02
 F4-B2
 1.4 with sigma of 0.02
 B2-F5
 1.4 with sigma of 0.02
 B2-F3
 1.4 with sigma of 0.02
 F3-F5
 2.4 with sigma of 0.02
 F5-F6
 2.4 with sigma of 0.02
 B3-F9
 1.4 with sigma of 0.02
 F9-F10
 2.4 with sigma of 0.02
 F10-F7
 2.4 with sigma of 0.02
 F7-F8
 2.4 with sigma of 0.02
 F8-F7
 2.4 with sigma of 0.02
 F7-F9
 2.4 with sigma of 0.02
 B3-F7
 1.4 with sigma of 0.02
 B3-F10
 1.4 with sigma of 0.02
 F8-F9
 2.4 with sigma of 0.02
 B3-F8
 1.4 with sigma of 0.02
 F7A-B1A
 1.4 with sigma of 0.02
 F9A-F7A
 2.4 with sigma of 0.02
 O2-C2
 1.5 with sigma of 0.02
 C2-O1C
 1.45 with sigma of 0.02
 O3-F6
 2.1 with sigma of 0.02
 F8A-F7A \\sim F7A-F10A
 with sigma of 0.02
 F10A-F9A \\sim F9A-F8A
 with sigma of 0.02
 F8A-F10A \\sim F10A-F7A
 with sigma of 0.02
 F7A-B1A \\sim B1A-F8A
 with sigma of 0.02
 F10A-B1A \\sim B1A-F9A
 with sigma of 0.02
 F9A-B1A \\sim B1A-F7A
 with sigma of 0.02
 F7A-B1A \\sim B1A-F8A
 with sigma of 0.02
 O2B-C1B \\sim C1B-O1B
 with sigma of 0.02
 O0AA-C1C \\sim C1C-O2C
 with sigma of 0.02
 C1B-C2B \\sim C2B-C1C
 with sigma of 0.02
 O1C-C2 \\sim C2-O2
 with sigma of 0.02
 O1C-C2 \\sim C2-O2
 with sigma of 0.02
 O1C-C2 \\sim C2-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O3) \\sim Ueq, Uanis(O3C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3C) = Uanis(O3)
Uanis(F9) = Uanis(F9A) = Uanis(F8A) = Uanis(F7) = Uanis(F10A) = Uanis(F7A) =
Uanis(F10)
Uanis(O2) = Uanis(O1C)
4. Rigid body (RIGU) restrains
 B2, F3, F4, F6, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9A, B1A, F10A, F8A, F7A, B3, F10, F8, F7, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, C1B, O0AA, O1B, O2C, O2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3)=1-FVAR(1)
 Sof(O3C)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(B1A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(B3)=FVAR(2)
 Sof(O1C)=1-FVAR(3)
 Sof(O2)=FVAR(3)
 Sof(O0AA)=Sof(O2C)=Sof(C1C)=1-FVAR(4)
 Sof(O1B)=Sof(O2B)=Sof(C1B)=FVAR(4)
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) B2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C8A(H8A), C8B(H8B), C9A(H9A),
 C9B(H9B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C13A(H13A),
 C13B(H13B), C14A(H14A), C14B(H14B), C15A(H15A), C15B(H15B), C16A(H16A),
 C16B(H16B)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'