The Case of a Cu4 Rhombus in Molecular Magnetism: Preparation, Crystal Structure, and Magnetic Properties of [Cu4(dpk.CH3O)4(CH3O)2](ClO4)2 (dpk.CH3OH = Monomethylated Diol of Di-2-pyridyl Ketone), an Example of a Cluster Allowing the Determination of All Its Exchange Parameters, Ranging from Very Strong to Very Weak
Vasilis Tangoulis; Catherine P. Raptopoulou; Sofia Paschalidou; Alexandros E. Tsohos; Evangelos G. Bakalbassis; Aris Terzis; Spyros P. Perlepes; Inorganic Chemistry 36 (1997) 5270–5277; doi:10.1021/ic970332d

data_4323645
_publ_section_title
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 The Case of a Cu4 Rhombus in Molecular Magnetism: Preparation, Crystal
 Structure, and Magnetic Properties of [Cu4(dpk.CH3O)4(CH3O)2](ClO4)2
 (dpk.CH3OH = Monomethylated Diol of Di-2-pyridyl Ketone), an Example of a
 Cluster Allowing the Determination of All Its Exchange Parameters,
 Ranging from Very Strong to Very Weak
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5270
_journal_page_last               5277
_journal_paper_doi               10.1021/ic970332d
_journal_volume                  36
_journal_year                    1997
_chemical_formula_analytical     '[Cu(dpk.CH3OH)2](ClO4)2.2CH3OH'
_chemical_formula_structural     '[Cu(C12H11N2O2)2](ClO4)2.2CH3OH'
_chemical_formula_sum            'C26 H32 Cl2 Cu N4 O14'
_chemical_formula_weight         759.00
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.777(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9235(14)
_cell_length_b                   12.9692(15)
_cell_length_c                   9.6551(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     1616.4(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package)'
_computing_data_collection
'Program REDUCE (UCLA Crystallographic package)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P21 Nicalet Diffractometer'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3023
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -2.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.112
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.2695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1784
_refine_ls_wR_factor_obs         0.1405
_reflns_number_observed          1905
_reflns_number_total             2842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970332d_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.2695P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.2695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323645