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_4346182
_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         'C142 H208 Cu4 N2 O18, 10(C H Cl3)'
_chemical_formula_sum            'C152 H218 Cl30 Cu4 N2 O18'
_chemical_formula_weight         3678.93
_chemical_name_common
;
 tetrakis(m-phenylenebis(dihexanoylmethanato))-
 (mu-bis(4-pyridyl)ethylene)bis(methanol)tetracopper
 chloroform 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                64.5130(10)
_cell_angle_beta                 86.865(2)
_cell_angle_gamma                67.690(2)
_cell_formula_units_Z            1
_cell_length_a                   15.0156(6)
_cell_length_b                   18.8496(6)
_cell_length_c                   19.2634(6)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      69.42
_cell_measurement_theta_min      2.56
_cell_volume                     4514.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.926
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36847
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.646
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         15753
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0821P)^2^+13.5058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14009
_reflns_number_total             15753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00792_si_002.cif
_cod_data_source_block           cpd23_Jcheru14
_cod_database_code               4346182
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.446
_shelxl_version_number           2013-4