Ferromagnetic vs Antiferromagnetic Coupling in Bis(μ-phenoxo)dicopper(II) Complexes. Tuning of the Nature of Exchange Coupling by Remote Ligand Substituents
Phalguni Chaudhuri; Rita Wagner; Thomas Weyhermüller; Inorganic Chemistry 46 (2007) 5134–5136; doi:10.1021/ic070238p

data_4308201
_publ_section_title
;
Ferromagnetic vs Antiferromagnetic Coupling in Bis(\m-phenoxo)dicopper(II)
Complexes. Tuning of the Nature of Exchange Coupling by Remote Ligand
Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5134
_journal_page_last               5136
_journal_paper_doi               10.1021/ic070238p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     '[C38 H46 Cu2 N2 O4], MeCN, 0.5 H2O'
_chemical_formula_sum            'C40 H50 Cu2 N3 O4.5'
_chemical_formula_weight         771.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_b                   12.9078(15)
_cell_length_c                   13.519(2)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    100(2)
_cell_volume                     1830.3(5)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method
'319 images at 1.0 deg. stepwise rotation in omega and phi, 170 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 70 mA'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       'tranaparent prism'
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_exptl_crystal_size_mid          0.10
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_refine_diff_density_min         -0.467
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5063
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_refine_ls_restrained_S_obs      1.069
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.6237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2619
_refine_ls_wR_factor_obs         0.1113
_reflns_number_observed          3857
_reflns_number_total             5111
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic070238p-file001_1.cif
_cod_data_source_block           Methyl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.6237P] 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^)+(0.0000P)^2^+4.6237P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1830.3(4)
_cod_database_code               4308201