Novel polynuclear CuII/CoII complexes constructed from one and two Cu2Co triangles with antiferromagnetic exchange coupling
Makhankova, Valeriya G.; Vassilyeva, Olga Yu.; Kokozay, Volodymyr N.; Skelton, Brian W.; Sorace, Lorenzo; Gatteschi, Dante; Journal of the Chemical Society, Dalton Transactions  (2002) 4253–; doi:10.1039/b205389f

data_7011896
_publ_section_title
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 Novel polynuclear CuII/CoII complexes constructed from one and two
 Cu2Co triangles with antiferromagnetic exchange coupling
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4253
_journal_paper_doi               10.1039/b205389f
_journal_year                    2002
_chemical_formula_sum            'C28 H68 Br4 Co2 Cu4 N8 O8'
_chemical_formula_weight         1336.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.408(2)
_cell_length_b                   10.631(2)
_cell_length_c                   22.474(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2485.8(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4630
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.593
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.213
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.213
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_obs          0.0796
_refine_ls_shift/esd_max         -0.104
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1840
_refine_ls_wR_factor_obs         0.1445
_reflns_number_observed          2220
_reflns_number_total             4371
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205389f.txt
_cod_data_source_block           LE351
_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^)+(0.0658P)^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^)+(0.0658P)^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_database_code               7011896