A Cu‒Zn‒Cu‒Zn heterometallomacrocycle shows significant antiferromagnetic coupling between paramagnetic centres mediated by diamagnetic metal
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Jezierska, Julia; Brunel, Louis C.; Ozarowski, Andrew; Chemical Communications  (2005) 4976–4978; doi:10.1039/b509810f

data_7111497
_publ_section_title
;
 A Cu--Zn--Cu--Zn heterometallomacrocycle shows significant
 antiferromagnetic coupling between paramagnetic centres mediated by
 diamagnetic metal
;
_journal_issue                   39
_journal_name_full               'Chemical Communications'
_journal_page_first              4976
_journal_page_last               4978
_journal_paper_doi               10.1039/b509810f
_journal_year                    2005
_chemical_formula_moiety         'C16 H46 Br2 Cu2 N6 O8 Zn2, Br2, C H4 O'
_chemical_formula_sum            'C17 H50 Br4 Cu2 N6 O9 Zn2'
_chemical_formula_weight         1060.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.415(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   20.959(4)
_cell_length_b                   9.625(2)
_cell_length_c                   18.365(3)
_cell_measurement_reflns_used    5669
_cell_measurement_temperature    150
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      2.5
_cell_volume                     3631.5(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .065
_diffrn_reflns_av_sigmaI/netI    .176
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38279
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.137
_refine_diff_density_min         -.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .905
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .037
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .032
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         10.251
_reflns_Friedel_coverage         0
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -31
_reflns_number_gt                5187
_reflns_number_total             9536
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b509810fsup1.cif
_cod_data_source_block           lv713
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               7111497