Three New Polynuclear Copper(II) Complexes with the Symmetric [Cu(μ1,1-N3)2Cu]2+ Core and Pyridine Derivatives: Syntheses, Structure, and Magnetic Behavior
Albert Escuer; Mohamed A. S. Goher; Franz A. Mautner; Ramon Vicente; Inorganic Chemistry 39 (2000) 2107–2112; doi:10.1021/ic991135c

data_4320926
_publ_section_title
;
 Three New Polynuclear Copper(II) Complexes with the Symmetric
 [Cu(\m1,1-N3)2Cu]2+ Core and Pyridine Derivatives: Syntheses, Structure,
 and Magnetic Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2107
_journal_page_last               2112
_journal_paper_doi               10.1021/ic991135c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H36 Cu2 N12 O6'
_chemical_formula_weight         763.76
_chemical_name_common            '[Cu(4-Ethylpyridine)2(N3)(NO3)]2'
_chemical_name_systematic
;
 Di-mu-(1,1)-Azido-di(O,O'-nitrato)tetrakis(4-Ethylpyridine)dicopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 117.68(4)
_cell_angle_gamma                90.00
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_cell_length_c                   12.854(6)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      6.0
_cell_volume                     1754.3(17)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Autom.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Autom.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.25 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        6
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_diffrn_standards_interval_time  '1 h'
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_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'dark blue'
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_exptl_crystal_density_method    'suspension method'
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_refine_ls_restrained_S_obs      1.161
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_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         -0.565
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1235
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_reflns_number_total             3371
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991135c_1.cif
_cod_data_source_block           gh19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0713P)^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^)+(0.0713P)^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 
;
_cod_original_cell_volume        1754.3(16)
_cod_database_code               4320926