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_7027892
_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;
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_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            'C11 H17 N3 Ni O2'
_chemical_formula_weight         281.99
_chemical_name_systematic
; 
 ? 
;
_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                 96.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2468(11)
_cell_length_b                   11.2244(12)
_cell_length_c                   14.6956(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.26
_cell_measurement_theta_min      9.58
_cell_volume                     1187.4(2)
_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_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       \w/2\q
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2508
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.6101
_exptl_absorpt_correction_T_min  0.3323
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.888
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_obs          0.0238
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0532
_refine_ls_wR_factor_obs         0.0441
_reflns_number_observed          1262
_reflns_number_total             2322
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b708374sup1.cif
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0199P)^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^)+(0.0199P)^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_sg_symbol_H-M      P21/n
_cod_database_code               7027892