Externally and Internally Functionalized Copper(II) β-Diketonate Molecular Squares.
Cherutoi, Jackson K.; Sandifer, Jace D.; Pokharel, Uttam R.; Fronczek, Frank R.; Pakhomova, Svetlana; Maverick, Andrew W.; Inorganic chemistry 54 (2015) 7791–7802; doi:10.1021/acs.inorgchem.5b00792

data_4346185
_publ_section_title
;
 Externally and Internally Functionalized Copper(II) \b-Diketonate
 Molecular Squares.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7791
_journal_page_last               7802
_journal_paper_doi               10.1021/acs.inorgchem.5b00792
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C128 H192 Cu4 O16, C60, 4(C6 H4 Cl2)'
_chemical_formula_sum            'C212 H208 Cl8 Cu4 O16'
_chemical_formula_weight         3549.53
_chemical_name_common
;
 tetrakis(m-phenylenebis(dihexanoylmethanato))-
 (mu-C60fullerene)tetracopper o-dichlorobenzene solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.077(2)
_cell_angle_beta                 67.686(2)
_cell_angle_gamma                70.555(2)
_cell_formula_units_Z            1
_cell_length_a                   15.8296(6)
_cell_length_b                   17.7754(6)
_cell_length_c                   17.9684(6)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.49
_cell_volume                     4360.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37668
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.012
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         15205
_refine_ls_number_restraints     1084
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+12.7166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13336
_reflns_number_total             15205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00792_si_002.cif
_cod_data_source_block           cpd26_JCheru21
_cod_database_code               4346185
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2013-4