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_1513721
_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            'C549 H930 Cr42 F48 N6 Ni6 O207 Zn4'
_chemical_formula_weight         14636.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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             2013-07-23T16:53:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.283(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.9717(15)
_cell_length_b                   48.6332(16)
_cell_length_c                   43.5363(15)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.0695
_cell_measurement_theta_min      4.9096
_cell_volume                     84611(5)
_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-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.334
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0322234078
_diffrn_orient_matrix_UB_12      -0.0113855473
_diffrn_orient_matrix_UB_13      -0.0153731312
_diffrn_orient_matrix_UB_21      0.0014446249
_diffrn_orient_matrix_UB_22      -0.0249933614
_diffrn_orient_matrix_UB_23      0.0216829837
_diffrn_orient_matrix_UB_31      -0.0211086756
_diffrn_orient_matrix_UB_32      0.015670102
_diffrn_orient_matrix_UB_33      0.0234139597
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            234367
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         39.982
_diffrn_reflns_theta_min         4.906
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.16659
_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    1.149
_exptl_crystal_description       Block
_exptl_crystal_F_000             30600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4994
_refine_ls_number_reflns         51191
_refine_ls_number_restraints     40065
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1383
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+1.0000sin\q]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3749
_refine_ls_wR_factor_ref         0.4179
_reflns_number_gt                32316
_reflns_number_total             51191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3sc52095a.txt
_cod_data_source_block           test
_cod_database_code               1513721