Countercomplementarity and Strong Ferromagnetic Coupling in a Linear Mixed μ-Acetato,μ-Hydroxo Trinuclear Copper(II) Complex. Synthesis, Structure, Magnetic Properties, EPR, and Theoretical Studies
L. Gutierrez; G. Alzuet; J. A. Real; J. Cano; J. Borrás; A. Castiñeiras; Inorganic Chemistry 39 (2000) 3608–3614; doi:10.1021/ic000218m

data_4321208
_publ_contact_author
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    Prof. Dr. Alfonso Casti\~neiras
    Universidad de Santiago de Compostela
    Departamento de Quimica Inorganica
    Campus Universitario Sur
    E-15706 Santiago de Compostela (Spain) 

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_publ_contact_author_email       qiac01@usc.es
_publ_contact_author_fax         +34-981547163
_publ_contact_author_phone       +34-981594636
_publ_section_title
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 Countercomplementarity and Strong Ferromagnetic Coupling in a Linear
 Mixed \m-Acetato,\m-Hydroxo Trinuclear Copper(II) Complex. Synthesis,
 Structure, Magnetic Properties, EPR, and Theoretical Studies
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3608
_journal_page_last               3614
_journal_paper_doi               10.1021/ic000218m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H48 Cu3 N6 O12 S2'
_chemical_formula_weight         1011.54
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.859(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6482(6)
_cell_length_b                   13.5772(6)
_cell_length_c                   13.5306(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.461
_cell_measurement_theta_min      21.402
_cell_volume                     2137.20(18)
_computing_cell_refinement       'CAD4-Express Software (Nonius, 1994)'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_data_reduction        'GENHKL (Kretschmar, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       omega
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4634
_diffrn_reflns_theta_full        76.01
_diffrn_reflns_theta_max         76.01
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       priam
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00121(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0585P)^2^+2.3477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3664
_reflns_number_total             4447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000218m.cif
_cod_data_source_block           98jb06
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+2.3477P] 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^)+(0.0585P)^2^+2.3477P] 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               4321208