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_7050259
_publ_section_title
;
 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            'C7 H19 Cl Cu N6 O4'
_chemical_formula_weight         350.27
_chemical_name_common            '[Cu(Medpt)(N3)](ClO4)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.536(2)
_cell_length_b                   12.597(3)
_cell_length_c                   14.629(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      3.5
_cell_volume                     1368.6(6)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.20 deg.'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3248
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '2   (-1 1 -1; 0 -2 3)'
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      1.68(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.6025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          2223
_reflns_number_total             2684
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314526c.txt
_cod_data_source_block           ssma1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0379P)^2^+0.6025P] 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^)+(0.0379P)^2^+0.6025P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050259