Trading Templates: Supramolecular Transformations between {CoII13} and {CoII12} Nanoclusters
Graham N. Newton; Geoffrey J. T. Cooper; Paul Kögerler; De-Liang Long; Leroy Cronin; Journal of the American Chemical Society 130 (2008) 790–791; doi:10.1021/ja0768183

data_4107322
_publ_section_title
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 Trading Templates: Supramolecular Transformations between {CoII13} and
 {CoII12} Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              790
_journal_page_last               791
_journal_paper_doi               10.1021/ja0768183
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'(C64 H150 Co13 N18 O43), 9(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C74 H208 Co13 N18 O62'
_chemical_formula_weight         3108.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   21.4287(7)
_cell_length_b                   21.4287(7)
_cell_length_c                   23.3492(9)
_cell_measurement_reflns_used    15683
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      1.41
_cell_volume                     9285.3(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius kappa CCD'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20778
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.   
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3250
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1395P)^2^+22.3517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                1640
_reflns_number_total             2422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0768183-file001.cif
_cod_data_source_block           gn228
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4107322