Ferromagnetic coupling in a unique Cu(II) metallacyclophane with functionalized diazamesocyclic ligands formed by Cu(II)-directed self-assembly: magneto-structural correlations for dichloro-bridged Cu(II) dinuclear complexes
Du, Miao; Guo, Ya-Mei; Bu, Xian-He; Ribas, Joan; Monfort, Montserrat; New Journal of Chemistry 26 (2002) 645–; doi:10.1039/b110465a

data_7050787
_publ_section_title
;
 Ferromagnetic coupling in a unique Cu(II) metallacyclophane with
 functionalized diazamesocyclic ligands formed by Cu(II)-directed
 self-assembly: magneto-structural correlations for dichloro-bridged
 Cu(II) dinuclear complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              645
_journal_paper_doi               10.1039/b110465a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H34 Cl4 Cu2 N6 O8'
_chemical_formula_weight         779.43
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.908(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.860(4)
_cell_length_b                   8.114(3)
_cell_length_c                   32.848(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3160.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12564
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2463
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110465a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3160.6(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7050787