Bridging ability of a novel polydentate ligand (H2L) comprising an oxime function. Structures of a mononuclear precursor [NiL] and a dinuclear CuII2 complex. Magnetic properties of mononuclear (NiII and CuII), dinuclear (CuII2, NiII2, NiIICuII and CuIICrIII) and trinuclear (CuII3, CuIIMnIICuII and CuIIZnIICuII) complexes ‡
Costes, Jean-Pierre; Dahan, Françoise; Dupuis, Arnaud; Laurent, Jean-Pierre; Journal of the Chemical Society, Dalton Transactions  (1998) 1307–; doi:10.1039/a708374b

data_7027893
_publ_section_title
;
 Bridging ability of a novel polydentate ligand (H2L) comprising an oxime
 function. Structures of a mononuclear precursor [NiL] and a dinuclear
 CuII2 complex. Magnetic properties of mononuclear (NiII and CuII),
 dinuclear (CuII2, NiII2, NiIICuII and CuIICrIII) and trinuclear (CuII3,
 CuIIMnIICuII and CuIIZnIICuII) complexes&#x200A;&#x2021;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1307
_journal_paper_doi               10.1039/a708374b
_journal_year                    1998
_chemical_formula_sum            'C22 H32 Cl Cu2 N5 O7'
_chemical_formula_weight         641.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.401(2)
_cell_length_b                   9.582(2)
_cell_length_c                   22.149(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.862
_cell_measurement_theta_min      12.048
_cell_volume                     2716.0(8)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       17
_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       -28
_diffrn_reflns_number            6139
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.960
_refine_ls_goodness_of_fit_obs   0.934
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_restrained_S_obs      0.934
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          4495
_reflns_number_total             5898
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b708374sup1.cif
_cod_data_source_block           (8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.9168P] 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^)+(0.0373P)^2^+1.9168P] 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        2716.0(7)
_cod_original_sg_symbol_H-M      Monoclinic
_cod_database_code               7027893