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_4308202
_publ_section_title
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Ferromagnetic vs Antiferromagnetic Coupling in Bis(\m-phenoxo)dicopper(II)
Complexes. Tuning of the Nature of Exchange Coupling by Remote Ligand
Substituents
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_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_sum            'C62 H94 Cu2 N2 O4'
_chemical_formula_weight         1058.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.920(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0842(6)
_cell_length_b                   10.7271(6)
_cell_length_c                   27.6144(14)
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_cell_measurement_temperature    100(2)
_cell_volume                     2969.0(3)
_computing_cell_refinement       'DENZO, Nonius Collect'
_computing_data_collection       'DENZO, Nonius Collect'
_computing_data_reduction        'DENZO, Nonius Collect'
_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
'896 frames at 0.9 deg stepwise rotation in omega and phi, 54 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 60 mA'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            73727
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         22472
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.095
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.6739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0932
_refine_ls_wR_factor_obs         0.0896
_reflns_number_observed          19939
_reflns_number_total             22513
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic070238p-file001_2.cif
_cod_data_source_block           t-Bu
_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.

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^)+(0.0332P)^2^+1.6739P] 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^)+(0.0332P)^2^+1.6739P] 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               4308202