The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni} rings
Whitehead, George F. S.; Ferrando-Soria, Jesùs; Christie, Lorna G.; Chilton, Nicholas F.; Timco, Grigore A.; Moro, Fabrizio; Winpenny, Richard E. P.; Chemical Science 5 (2014) 235–; doi:10.1039/c3sc52095a

data_1513720
_publ_section_title
;
 The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni}
 rings
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              235
_journal_paper_doi               10.1039/c3sc52095a
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C359 H630 Cr28 Cu4 F32 N4 Ni4 O141'
_chemical_formula_weight         9811.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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             2013-04-03T16:13:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.2890(6)
_cell_length_b                   42.2890(6)
_cell_length_c                   31.7707(7)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.24
_cell_measurement_theta_min      1.789
_cell_volume                     56817.4(17)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0082514
_diffrn_orient_matrix_UB_12      0.0136867
_diffrn_orient_matrix_UB_13      0.0042603
_diffrn_orient_matrix_UB_21      0.0140289
_diffrn_orient_matrix_UB_22      0.0081142
_diffrn_orient_matrix_UB_23      0.002007
_diffrn_orient_matrix_UB_31      -0.0003197
_diffrn_orient_matrix_UB_32      0.0035029
_diffrn_orient_matrix_UB_33      -0.0211729
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77134
_diffrn_reflns_theta_full        18.5
_diffrn_reflns_theta_max         18.5
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.26396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             20496.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         10565
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1844P)^2^+40.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                7041
_reflns_number_total             10565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52095a.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        ' C359 H630 Cr28 Cu4 F32 N4 Ni4 O141'
_cod_database_code               1513720