Three new dinuclear copper(II) complexes with [Cu(μ1,3-N3)2Cu]2+ and [Cu(μ1,1-N3)2Cu]2+ asymmetrical cores: syntheses, structures and magnetic behaviour
Albert Escuer; Mercè Font-Bardía; Salah S. Massoud; Franz A. Mautner; Evaristo Peñalba; Xavier Solans; Ramon Vicente; New J. Chem. 28 (2004) 681–686; doi:10.1039/b314526c

data_7050261
_publ_section_title
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 Three new dinuclear copper(II) complexes with [Cu(\m1,3-N3)2Cu]2+ and
 [Cu(\m1,1-N3)2Cu]2+ asymmetrical cores: syntheses, structures and
 magnetic behaviour
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_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              681
_journal_page_last               686
_journal_paper_doi               10.1039/b314526c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C20 H50 Cl2 Cu2 N12 O8'
_chemical_formula_weight         784.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.638(2)
_cell_length_b                   11.011(2)
_cell_length_c                   13.924(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3506.3(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1717
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.423
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1640
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0028(6)
_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_all   0.915
_refine_ls_goodness_of_fit_obs   0.912
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.551
_refine_ls_restrained_S_obs      0.912
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         -0.283
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2011
_refine_ls_wR_factor_obs         0.1186
_reflns_number_observed          1622
_reflns_number_total             1652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314526c.txt
_cod_data_source_block           ae03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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               7050261