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_4346180
_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         'C68 H72 Cu4 O20, 12(C H Cl3), O10'
_chemical_formula_sum            'C80 H84 Cl36 Cu4 O30'
_chemical_formula_weight         3055.82
_chemical_name_common
;
 tetrakis(5-methoxy-1,3-phenylenebis(acetylacetonato))diaquatetracopper
 chloroform-water solvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.366(5)
_cell_length_b                   19.366(5)
_cell_length_c                   19.977(5)
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      2.546
_cell_volume                     7492(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.764
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4890
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.992
_diffrn_reflns_theta_min         2.563
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+90.5226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00792_si_002.cif
_cod_data_source_block           cpd11_Jace1
_cod_original_cell_volume        7492(4)
_cod_database_code               4346180
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.770