Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex: A Potential Qubit Component.
Walsh, James P. S.; Meadows, Sarah B.; Ghirri, Alberto; Moro, Fabrizio; Jennings, Martin; Smith, William F.; Graham, Darren M.; Kihara, Takumi; Nojiri, Hiroyuki; Vitorica-Yrezabal, Iñigo J; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Winpenny, Richard E. P.; Inorganic chemistry 54 (2015) 12019–12026; doi:10.1021/acs.inorgchem.5b01898

data_4346651
_publ_section_title
;
 Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex:
 A Potential Qubit Component.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12019
_journal_page_last               12026
_journal_paper_doi               10.1021/acs.inorgchem.5b01898
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C45 H69 Cr F N3 Ni2 O12'
_chemical_formula_sum            'C45 H69 Cr F N3 Ni2 O12'
_chemical_formula_weight         1032.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-02-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3995(4)
_cell_length_b                   22.9275(3)
_cell_length_c                   22.7329(5)
_cell_measurement_reflns_used    16269
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5390
_cell_measurement_theta_min      2.9650
_cell_volume                     10721.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.8290
_diffrn_measurement_details
;
  1 omega   -2.00   78.00   1.0000   14.1800
omega____ theta____ kappa____ phi______ frames
    -       11.6555   19.0000  120.0000 80

  2 omega  -46.00   38.00   1.0000   14.1800
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -37.0000  -60.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0073825000
_diffrn_orient_matrix_UB_12      -0.0289951000
_diffrn_orient_matrix_UB_13      0.0057527000
_diffrn_orient_matrix_UB_21      0.0157526000
_diffrn_orient_matrix_UB_22      0.0047857000
_diffrn_orient_matrix_UB_23      0.0334652000
_diffrn_orient_matrix_UB_31      -0.0297505000
_diffrn_orient_matrix_UB_32      0.0097097000
_diffrn_orient_matrix_UB_33      0.0007568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45067
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.798
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         21726
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0383P)^2^+12.7708P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15144
_reflns_number_total             21726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01898_si_002.cif
_cod_data_source_block           2
_cod_database_code               4346651
_chemical_oxdiff_formula         C45H69O12FNi2CrN3
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_hkl_checksum              71284
_shelx_res_checksum              83104
_shelxl_version_number           2013-2