Experimental Evidence and DFT Studies of Next-Nearest-Neighbor Magnetic Interactions through Diamagnetic 3d and 4d Ions
Jean-Pierre Costes; Carine Duhayon; Laure Vendier; Enrique Colacio; Antonio J. Mota Ávila; Jose Suárez Varela; Inorganic Chemistry 51 (2012) 1011–1019; doi:10.1021/ic202157q

data_4328001
_publ_contact_author
;
Jean-Pierre Costes
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       Jean-Pierre.Costes@lcc-toulouse.fr
_publ_section_title
;
 Experimental Evidence and DFT Studies of Next-Nearest-Neighbor Magnetic
 Interactions through Diamagnetic 3d and 4d Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1019
_journal_paper_doi               10.1021/ic202157q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C11 H11 Ag Cu N4 O, 2(C H4 O)'
_chemical_formula_sum            'C13 H19 Ag Cu N4 O3'
_chemical_formula_weight         450.73
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8371(3)
_cell_length_b                   17.1234(7)
_cell_length_c                   29.0604(12)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    180
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     3402.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'Apex 2 Bruker'
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            70974
_diffrn_reflns_theta_full        30.378
_diffrn_reflns_theta_max         33.383
_diffrn_reflns_theta_min         1.401
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0672
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000816
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.610 0.191 0.370 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0463
_refine_ls_wR_factor_gt          0.0301
_refine_ls_wR_factor_ref         0.0286
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                3338
_reflns_number_total             5802
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ic202157q_si_001_4.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C13 H19 Ag1 Cu1 N4 O3'
_cod_database_code               4328001