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_7009068
_publ_section_title
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 Exchange coupling in a bis(heterodinuclear) [CuIINiII]2 and a linear
 heterotrinuclear complex CoIIICuIINiII. Synthesis, structures and
 properties
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_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     '[C42 H42 Cu2 N14 Ni2], 2 CH3OH'
_chemical_formula_sum            'C44 H50 Cu2 N14 Ni2 O10'
_chemical_formula_weight         1179.48
_chemical_name_systematic
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 ? 
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_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'
_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                 100.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.726(1)
_cell_length_b                   15.024(3)
_cell_length_c                   17.649(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     2277.3(7)
_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-scans, 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24243
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick 1994'
_exptl_crystal_colour            'almost black'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       'non-transparent block'
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0049(2)
_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   1.034
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          0.0275
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.4429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0698
_refine_ls_wR_factor_obs         0.0657
_reflns_number_observed          6836
_reflns_number_total             7860
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908426f.txt
_cod_data_source_block           2
_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^)+(0.0308P)^2^+1.4429P] 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^)+(0.0308P)^2^+1.4429P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009068