Exchange coupling in a bis(heterodinuclear) [CuIINiII]2 and a linear heterotrinuclear complex CoIIICuIINiII. Synthesis, structures and properties
Verani, Cláudio Nazari; Rentschler, Eva; Weyhermüller, Thomas; Bill, Eckhard; Chaudhuri, Phalguni; Journal of the Chemical Society, Dalton Transactions  (2000) 251–; doi:10.1039/a908426f

data_7009069
_publ_section_title
;
 Exchange coupling in a bis(heterodinuclear) [CuIINiII]2 and a linear
 heterotrinuclear complex CoIIICuIINiII. Synthesis, structures and
 properties
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              251
_journal_paper_doi               10.1039/a908426f
_journal_year                    2000
_chemical_formula_structural
'[C30 H46 Co Cu N7 Ni O7]2+, 2 (ClO4)-, solv.'
_chemical_formula_sum            'C30.75 H52.5 Cl2 Co Cu N7 Ni O17.5'
_chemical_formula_weight         1052.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.04(2)
_cell_angle_beta                 96.90(2)
_cell_angle_gamma                104.31(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4430(10)
_cell_length_b                   14.281(2)
_cell_length_c                   21.582(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     2116.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w-scan, 0.3 deg./frame'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14817
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_obs          0.0623
_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^)+(0.0652P)^2^+10.7954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1635
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          5591
_reflns_number_total             7050
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908426f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0652P)^2^+10.7954P] 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^)+(0.0652P)^2^+10.7954P] 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        2116.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009069