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_1548049
_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         'C44 H28 Co N6 O4, 2(B F4), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H29 B2 Cl Co F8 N6 O4'
_chemical_formula_weight         979.74
_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     iterative
_cell_angle_alpha                85.098(5)
_cell_angle_beta                 76.757(5)
_cell_angle_gamma                88.790(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2332(6)
_cell_length_b                   12.2853(9)
_cell_length_c                   19.3386(11)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.4190
_cell_measurement_theta_min      3.5880
_cell_volume                     2127.5(2)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;

The crystallographic data of this sample was collected in a Bruker Prospector 
X-ray equipment with copper source. No diffraction beyond 0.9 A was observed 
with exposure rimes longer than 40 seconds, therefore the collection was 
performed between the lowest angle and 0.9 A.

  1 omega   52.51  238.71   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8669   79.2087 98

  2 omega   53.13  237.43   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8669  -45.7906 97

  3 omega   74.23  247.16   1.9003   35.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8669 -175.7906 91

  4 phi   -194.50   84.89   1.9006   30.0000
omega____ theta____ kappa____ phi______ frames
 151.3494   18.0000   73.8669     -     147

  5 phi     13.45  222.59   1.9012   35.0000
omega____ theta____ kappa____ phi______ frames
 130.6797   95.0000   73.8669     -     110

  6 phi    -25.79  168.07   1.9006   35.0000
omega____ theta____ kappa____ phi______ frames
  92.5194  100.0000   73.8669     -     102

  7 omega  139.71  251.81   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669   39.2088 59

  8 omega   44.61  211.84   1.9003   30.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   73.8669 -155.7906 88

  9 omega   72.51  152.32   1.9003   35.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   73.8669 -150.7900 42

 10 omega  162.85  235.04   1.8997   35.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8669 -130.7906 38

 11 omega   -0.30  102.28   1.8997   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0000   73.8669 -160.7906 54

 12 omega  -86.87   40.43   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -65.0000   73.8669  -20.7900 67

 13 omega  147.31  253.71   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669   84.2087 56

 14 omega   47.87  194.19   1.9003   30.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   73.8669  119.2100 77

 15 phi    -19.53  117.32   1.9006   35.0000
omega____ theta____ kappa____ phi______ frames
  22.1497  -70.0000   73.8669     -     72

 16 omega  -95.31   35.81   1.9003   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000   73.8669  139.2094 69

 17 omega   68.40  210.90   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669  104.2088 75

 18 omega   72.51  258.71   1.9000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8669  -55.7912 98

 19 phi     36.71  264.78   1.9006   30.0000
omega____ theta____ kappa____ phi______ frames
 154.7097   15.0000   73.8669     -     120

 20 phi    -15.42  186.11   1.9013   35.0000
omega____ theta____ kappa____ phi______ frames
 173.6294   60.0000   73.8669     -     106

 21 phi    -24.91  322.90   1.9006   35.0000
omega____ theta____ kappa____ phi______ frames
 174.4094   80.0000   73.8669     -     183
;
_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      -0.0137553000
_diffrn_orient_matrix_UB_12      -0.0999860000
_diffrn_orient_matrix_UB_13      0.0548966000
_diffrn_orient_matrix_UB_21      -0.0240277000
_diffrn_orient_matrix_UB_22      -0.0739847000
_diffrn_orient_matrix_UB_23      -0.0567586000
_diffrn_orient_matrix_UB_31      0.1692358000
_diffrn_orient_matrix_UB_32      -0.0190755000
_diffrn_orient_matrix_UB_33      -0.0226369000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.779
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28635
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31141
_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    1.529
_exptl_crystal_description
;
;
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.426
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1045
_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^)+(0.1970P)^2^+10.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4359
_reflns_number_total             5992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-17.cif
_cod_data_source_block           Co(LT)2
_cod_original_formula_sum        'C44.50 H29 B2 Cl Co F8 N6 O4'
_cod_database_code               1548049
_chemical_oxdiff_formula         CoC20O4BF42H50
_reflns_odcompleteness_completeness 92.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.47
_olex2_submission_special_instructions 'No special instructions were received'