Novel copper(II) complexes of “short” salen homologues. Structure and magnetic properties of the tetranuclear complex [Cu2(L2)2]2 [H2L2 = phenyl-N,N '-bis(salicylidene)methanediamine] †
Pasini, Alessandro; Demartin, Francesco; Piovesana, Olivo; Chiari, Brunetto; Cinti, Antonio; Crispu, Ornella; Journal of the Chemical Society, Dalton Transactions  (2000) 3467–; doi:10.1039/b003825n

data_7009831
_publ_section_title
;
 Novel copper(II) complexes of &#x201C;short&#x201D; salen homologues.
 Structure and magnetic properties of the tetranuclear complex
 [Cu2(L2)2]2
 [H2L2&#x2005;=&#x2005;phenyl-N,N&#x200A;'-bis(salicylidene)methanediamine]&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3467
_journal_paper_doi               10.1039/b003825n
_journal_year                    2000
_chemical_formula_sum            'C90 H78 Cu4 N8 O9'
_chemical_formula_weight         1669.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                100.73(2)
_cell_angle_beta                 107.28(2)
_cell_angle_gamma                109.40(2)
_cell_formula_units_Z            2
_cell_length_a                   16.404(2)
_cell_length_b                   16.410(2)
_cell_length_c                   17.384(2)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     3998.3(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13193
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.690
_refine_ls_goodness_of_fit_obs   0.862
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.690
_refine_ls_restrained_S_obs      0.862
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -15.000
_refine_ls_shift/esd_mean        0.276
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1376
_refine_ls_wR_factor_obs         0.1273
_reflns_number_observed          7578
_reflns_number_total             13193
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003825n.txt
_cod_data_source_block           C84H64Cu4N8O8.C6H14O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1082P)^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^)+(0.1082P)^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        3998.3(8)
_cod_database_code               7009831