Bucky-blocks: templating a coordination network with C60
Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Zampese, Jennifer A.; CrystEngComm 14 (2012) 1770–; doi:10.1039/c2ce06156b

data_7207410
_publ_section_title
;
 Bucky-blocks: templating a coordination network with C60
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1770
_journal_paper_doi               10.1039/c2ce06156b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '3(C38 H38 Cl2 N6 Ni), C60'
_chemical_formula_sum            'C174 H114 Cl6 N18 Ni3'
_chemical_formula_weight         2845.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            3
_cell_length_a                   25.712(5)
_cell_length_b                   25.712(5)
_cell_length_c                   36.372(6)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      41.21
_cell_measurement_theta_min      4.18
_cell_volume                     20824(7)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            145225
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4410
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Before applying SQUEEZE, the solvent voids were so large that little
solvent could be located. Electron density peaks that could be located
were assigned as disordered water molecules as individual solvent
molecules could not be identified. The details from the original unsqueezed
version which differ from this squeezed version are given here:
_chemical_formula_moiety
'3(C38 H38 Cl2 N6 Ni), C60, 27(H2 O)'
_chemical_formula_sum
'C174 H168 Cl6 N18 Ni3 O27'
_chemical_formula_weight 3332.14
_exptl_crystal_density_diffrn 0.784
_exptl_crystal_F_000 5058
_exptl_absorpt_coefficient_mu 0.304
_exptl_absorpt_correction_T_min 0.8882
_exptl_absorpt_correction_T_max 0.9559
_diffrn_reflns_number 160201
_diffrn_reflns_av_R_equivalents 0.0750
_diffrn_reflns_av_sigmaI/netI 0.0127
_diffrn_reflns_theta_min 1.68
_diffrn_reflns_theta_max 25.04
_reflns_number_total 4403
_reflns_number_gt 4298
_refine_ls_number_reflns 4403
_refine_ls_number_parameters 308
_refine_ls_number_restraints 6
_refine_ls_R_factor_all 0.1154
_refine_ls_R_factor_gt 0.1143
_refine_ls_wR_factor_ref 0.3381
_refine_ls_wR_factor_gt 0.3369
_refine_ls_goodness_of_fit_ref 1.262
_refine_ls_restrained_S_all 1.264

;
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0961P)^2^+18.0572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                4217
_reflns_number_total             4389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06156b.txt
_cod_data_source_block           ry_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20825(6)
_cod_original_sg_symbol_Hall     -R32"
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7207410