Synthesis and reactions of N-heterocycle functionalised variants of heterometallic {Cr7Ni} rings.
Whitehead, George F. S.; Ferrando-Soria, Jesús; Carthy, Laura; Pritchard, Robin G.; Teat, Simon J.; Timco, Grigore A.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1638–1647; doi:10.1039/c5dt04062k

data_7037727
_publ_section_title
;
 Synthesis and reactions of N-heterocycle functionalised variants of
 heterometallic {Cr7Ni} rings.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1638
_journal_page_last               1647
_journal_paper_doi               10.1039/c5dt04062k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C196 H352 Cr14 Cu F16 N6 Ni2 O78'
_chemical_formula_weight         5253.75
_chemical_name_systematic
'[[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC2H2C5H4N)]]2[Cu(NO3)2]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-08-22T12:20:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.7720(10)
_cell_angle_beta                 90.4410(10)
_cell_angle_gamma                105.705(2)
_cell_formula_units_Z            2
_cell_length_a                   16.4760(3)
_cell_length_b                   25.5232(5)
_cell_length_c                   33.6920(5)
_cell_measurement_reflns_used    37681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.179
_cell_measurement_theta_min      2.754
_cell_volume                     13532.5(4)
_computing_cell_refinement       'Bruker APEX SERVER'
_computing_data_collection       'Bruker APEX SERVER'
_computing_data_reduction        'Bruker APEX SERVER'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       'phi and omega scans;1 degree slicing'
_diffrn_orient_matrix_UB_11      -0.0895942
_diffrn_orient_matrix_UB_12      -0.034677
_diffrn_orient_matrix_UB_13      0.0073351
_diffrn_orient_matrix_UB_21      0.0271675
_diffrn_orient_matrix_UB_22      -0.0528278
_diffrn_orient_matrix_UB_23      -0.0114131
_diffrn_orient_matrix_UB_31      0.0261773
_diffrn_orient_matrix_UB_32      0.0003289
_diffrn_orient_matrix_UB_33      0.0440435
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.1414
_diffrn_reflns_laue_measured_fraction_full 0.913
_diffrn_reflns_laue_measured_fraction_max 0.97
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            156174
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.16921
_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            Green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       Block
_exptl_crystal_F_000             5512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O/MeCN'
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2979
_refine_ls_number_reflns         44721
_refine_ls_number_restraints     7630
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+55.0946P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.252
_reflns_number_gt                33266
_reflns_number_total             44721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_original_cell_volume        13532.4(4)
_cod_database_code               7037727