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_7037734
_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 H348 B Cl6 Cr14 F20 N4 Ni2 O72 Ru2'
_chemical_formula_weight         5563.8
_chemical_name_systematic
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Ru2(O2C5H9)4]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-08-26T17:07:33-00:00
_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                90
_cell_angle_beta                 104.182(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   61.551(3)
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_cell_length_c                   30.5948(8)
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      1.73
_cell_volume                     31194(2)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.999
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0012927
_diffrn_orient_matrix_UB_13      0.0169402
_diffrn_orient_matrix_UB_21      -0.0100078
_diffrn_orient_matrix_UB_22      0.0062477
_diffrn_orient_matrix_UB_23      -0.0155994
_diffrn_orient_matrix_UB_31      -0.0013763
_diffrn_orient_matrix_UB_32      -0.0398118
_diffrn_orient_matrix_UB_33      -0.003008
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.2213
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_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46112
_diffrn_reflns_point_group_measured_fraction_full 0.578
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.85556
_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_density_diffrn    1.166
_exptl_crystal_F_000             11416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         16310
_refine_ls_number_restraints     2457
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+116.1285P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                11021
_reflns_number_total             16310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           test2
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_original_cell_volume        31193.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'B1 C196 H348 Cl6 Cr14 F20 N4 Ni2 O72 Ru2'
_cod_database_code               7037734