Magnetic Properties of a Series of Trinuclear Complexes (CuL)2Mn.xB (L Representing the Deprotonated Form of N-(4-Methyl-6-oxo-3-azahept-4-enyl)oxamic Acid and B Representing Respectively H2O (x= 5, 4.5, 3, 1), (CH3)2SO (x= 2), and C5H5N (x= 4)). Crystal and Molecular Structure of (CuL)2Mn.2(CH3)2SO
Jean-Pierre Costes; Jean-Pierre Laurent; Jose Maria Moreno Sanchez; Jose Suarez Varela; Markku Ahlgren; Markku Sundberg; Inorganic Chemistry 36 (1997) 4641–4646; doi:10.1021/ic970372h

data_4323629
_publ_section_title
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 Magnetic Properties of a Series of Trinuclear Complexes (CuL)2Mn.xB (L
 Representing the Deprotonated Form of
 N-(4-Methyl-6-oxo-3-azahept-4-enyl)oxamic Acid and B Representing
 Respectively H2O (x= 5, 4.5, 3, 1), (CH3)2SO (x= 2), and C5H5N (x= 4)).
 Crystal and Molecular Structure of (CuL)2Mn.2(CH3)2SO
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4641
_journal_page_last               4646
_journal_paper_doi               10.1021/ic970372h
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source
'Laboratoire de Chimie de Coordination, Toulouse, France'
_chemical_formula_analytical     C22H34Cu2MnN4O10S2
_chemical_formula_moiety         (C9H11CuN2O4)2Mn(C2H6OS)2
_chemical_formula_sum            'C22 H34 Cu2 Mn N4 O10 S2'
_chemical_formula_weight         760.67
_chemical_name_common            (CuL)2Mn.2dmso
_chemical_name_systematic
;
bis[N-(4-methyl-6-oxo-3-azahepta-4-enyl)-oxamato(3-)-kappa4N,N',O,O1-
copper(II)]-kappa4O1', O2-manganese(II) (dimethylsulfoxide)2
;
_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                 92.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.362(2)
_cell_length_b                   14.426(3)
_cell_length_c                   24.442(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2946.1(12)
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5700
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.053
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00000(15)
_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   1.036
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         -1.088
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+7.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1393
_refine_ls_wR_factor_obs         0.1106
_reflns_number_observed          3086
_reflns_number_total             5210
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970372h.cif
_cod_data_source_block           C22H34Cu2MnN4O10S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+7.0200P] 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^)+(0.0453P)^2^+7.0200P] 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_database_code               4323629