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_1513718
_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            'C94 H167 Cr7 F8 N2 Ni O34'
_chemical_formula_weight         2443.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2013-07-21T18:41:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.685(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0881(11)
_cell_length_b                   16.4808(7)
_cell_length_c                   33.9931(15)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.6628
_cell_measurement_theta_min      11.3492
_cell_volume                     14049.1(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\p scans'
_diffrn_orient_matrix_UB_11      0.047158
_diffrn_orient_matrix_UB_12      0.0183866
_diffrn_orient_matrix_UB_13      -0.0266173
_diffrn_orient_matrix_UB_21      -0.0392783
_diffrn_orient_matrix_UB_22      0.0277001
_diffrn_orient_matrix_UB_23      -0.0330056
_diffrn_orient_matrix_UB_31      0.0024728
_diffrn_orient_matrix_UB_32      0.0873828
_diffrn_orient_matrix_UB_33      0.0160517
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1466
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22789
_diffrn_reflns_theta_full        47.24
_diffrn_reflns_theta_max         47.24
_diffrn_reflns_theta_min         11.36
_exptl_absorpt_coefficient_mu    5.042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.16983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5140.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     1311
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.166
_refine_ls_R_factor_gt           0.0865
_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^)+(0.1029P)^2^+52.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                6443
_reflns_number_total             11856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52095a.txt
_cod_data_source_block           test
_cod_database_code               1513718