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_7050260
_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            'C10 H30 Cl2 Cu2 N12 O8'
_chemical_formula_weight         644.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.79(5)
_cell_angle_beta                 68.88(6)
_cell_angle_gamma                63.20(5)
_cell_formula_units_Z            1
_cell_length_a                   8.524(6)
_cell_length_b                   8.780(4)
_cell_length_c                   11.320(6)
_cell_measurement_temperature    293(2)
_cell_volume                     693.9(8)
_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  0.0043
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3662
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.779
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             330
_refine_diff_density_max         2.163
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0334(78)
_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   1.076
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         -0.056
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1359P)^2^+0.0437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1907
_refine_ls_wR_factor_obs         0.1587
_reflns_number_observed          3066
_reflns_number_total             3528
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314526c.txt
_cod_data_source_block           aee5
_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^)+(0.1359P)^2^+0.0437P] 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^)+(0.1359P)^2^+0.0437P] 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        693.9(7)
_cod_database_code               7050260