Intra and Intermolecular Magnetic Interactions in a Series of Dinuclear Cu(II)/hxta Complexes {H5hxta =N,N'-(2-hydroxy-1,3-xylylene)-bis-(N-carboxymethylglycine)}: Correlation of Magnetic Properties with Geometry
Steve Laborda; Rodolphe Clérac; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 43 (2004) 5931–5943; doi:10.1021/ic035333m

data_4311555
_publ_section_title
;
 Intra and Intermolecular Magnetic Interactions in a Series of Dinuclear
 Cu(II)/hxta Complexes {H5hxta
 =N,N'-(2-hydroxy-1,3-xylylene)-bis-(N-carboxymethylglycine)}: Correlation
 of Magnetic Properties with Geometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5931
_journal_page_last               5943
_journal_paper_doi               10.1021/ic035333m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H64 Cl2 Cu4 N4 Na2 O36'
_chemical_formula_weight         1451.91
_chemical_name_systematic
; 
 Hexaaquodi(\m-aquo)disodium[bis-[{2,6-bis(N,N-bis-(carboxymethyl)
aminomethyl)-4-chlorophenoxy}diaquodicopper(II)] hexahydrate 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7480(3)
_cell_length_b                   17.9786(6)
_cell_length_c                   15.7561(5)
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.40
_cell_volume                     2729.01(15)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'XP: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'XCIF: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'XL: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'XS: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0126(7)
_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_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+1.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                5399
_reflns_number_total             6040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035333msi20031118_073501_02.cif
_cod_data_source_block           laborda2
_cod_original_cell_volume        2729.00(15)
_cod_database_code               4311555