Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits
Antonio Fernandez; Jesus Ferrando-Soria; Eufemio Moreno Pineda; Floriana Tuna; Inigo J. Vitorica-Yrezabal; Christiane Knappke; Jakub Ujma; Christopher A. Muryn; Grigore A. Timco; Perdita E. Barran; Arzhang Ardavan; Richard E.P. Winpenny; Nature Communications 7 (2016) 10240–; doi:10.1038/ncomms10240

data_1548194
_publ_section_title
;
 Making hybrid [n]-rotaxanes as supramolecular arrays of molecular
 electron spin qubits
;
_journal_name_full               'Nature Communications'
_journal_page_first              10240
_journal_paper_doi               10.1038/ncomms10240
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C518 H842 Cr28 Cu2 F32 N6 Ni4 O136 S2'
_chemical_formula_weight         11820.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.388(3)
_cell_angle_beta                 98.656(3)
_cell_angle_gamma                115.074(4)
_cell_formula_units_Z            1
_cell_length_a                   24.4826(9)
_cell_length_b                   27.8069(11)
_cell_length_c                   28.5719(9)
_cell_measurement_reflns_used    31630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.5070
_cell_measurement_theta_min      2.6180
_cell_volume                     16443.0(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)

;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)

;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'OMEGA AND PHI SCANS'
_diffrn_radiation_source         'MICRO FOCUS MONTEL OPTICS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123071
_diffrn_reflns_theta_full        50.44
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6242
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000012(14)
_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   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         33412
_refine_ls_number_restraints     6580
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+40.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                19229
_reflns_number_total             33412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms10240-s4.cif
_cod_data_source_block           y-xrepw65
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        16443.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548194
_shelx_res_checksum              62935
_shelx_hkl_checksum              4278