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_4346181
_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         'C84 H104 Cu4 O20, 6.75(C2 H3 N)'
_chemical_formula_sum            'C97.5 H124.25 Cu4 N6.75 O20'
_chemical_formula_weight         1964.95
_chemical_name_common
;
 tetrakis(2-methoxy-1,3-phenylenebis(dipropionylmethanato))tetracopper
 acetonitrile solvate
;
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5002(6)
_cell_length_b                   25.5002(6)
_cell_length_c                   17.3192(6)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      4.64
_cell_volume                     11262.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            87833
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.37
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.7933
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             4130
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
The electron density removed by SQUEEZE corresponds to 27 molecules of
acetonitrile per unit cell, or 6.75 per Cu4(ligand)4 molecule. The disordered
solvent is included in the formula and density, but not in the model.
;
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+4.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4704
_reflns_number_total             5236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b00792_si_002.cif
_cod_data_source_block           cpd13_JCheru15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P4/nnc
_cod_original_formula_sum        'C97.50 H124.25 Cu4 N6.75 O20'
_cod_database_code               4346181