Heterodimers of heterometallic rings.
Timco, Grigore; Marocchi, Simone; Garlatti, Elena; Barker, Claire; Albring, Morten; Bellini, Valerio; Manghi, Franca; McInnes, Eric J. L.; Pritchard, Robin G.; Tuna, Floriana; Wernsdorfer, Wolfgang; Lorusso, Giulia; Amoretti, Giuseppe; Carretta, Stefano; Affronte, Marco; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16610–16615; doi:10.1039/c6dt01941b

data_7040006
_publ_section_title
;
 Heterodimers of heterometallic rings.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16610
_journal_page_last               16615
_journal_paper_doi               10.1039/c6dt01941b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C182 H328 Cr14 F11 N3 Ni2 O71'
_chemical_formula_sum            'C182 H328 Cr14 F11 N3 Ni2 O71'
_chemical_formula_weight         4748.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-03-07T12:10:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.7231(4)
_cell_length_b                   16.8366(3)
_cell_length_c                   30.9698(7)
_cell_measurement_reflns_used    14508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     12856.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.398368E-1
_diffrn_orient_matrix_UB_12      0.93231E-2
_diffrn_orient_matrix_UB_13      -0.9884E-3
_diffrn_orient_matrix_UB_21      0.74232E-2
_diffrn_orient_matrix_UB_22      -0.40462E-1
_diffrn_orient_matrix_UB_23      0.233212E-1
_diffrn_orient_matrix_UB_31      0.16729E-2
_diffrn_orient_matrix_UB_32      -0.424688E-1
_diffrn_orient_matrix_UB_33      -0.224362E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52870
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        21
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2556
_refine_ls_number_reflns         14339
_refine_ls_number_restraints     6145
_refine_ls_restrained_S_all      1.2
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                10433
_reflns_number_total             14339
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt01941b2.cif
_cod_data_source_block           rob
_cod_depositor_comments          'Adding full bibliography for 7040006.cif.'
_cod_database_code               7040006