New Mononuclear, Cyclic Tetranuclear, and 1-D Helical-Chain Cu(II) Complexes Formed by Metal-Assisted Hydrolysis of 3,6-Di-2-pyridyl-1,2,4,5-tetrazine (DPTZ): Crystal Structures and Magnetic Properties
Xian-He Bu; He Liu; Miao Du; Lei Zhang; Ya-Mei Guo; Mitsuhiko Shionoya; Joan Ribas; Inorganic Chemistry 41 (2002) 1855–1861; doi:10.1021/ic010955y

data_4317780
_publ_contact_author_address
;
   Department of Chemistry
   Nankai University
   Tianjin 300071, PR China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_contact_author_fax         86-22-23530850
_publ_contact_author_name        'Xian-He Bu'
_publ_contact_author_phone       86-22-23502809
_publ_section_title
;
 New Mononuclear, Cyclic Tetranuclear, and 1-D Helical-Chain Cu(II)
 Complexes Formed by Metal-Assisted Hydrolysis of
 3,6-Di-2-pyridyl-1,2,4,5-tetrazine (DPTZ): Crystal Structures and
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1855
_journal_page_last               1861
_journal_paper_doi               10.1021/ic010955y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H8 Cu N6 O7'
_chemical_formula_weight         411.78
_chemical_name_systematic
;
  ?
;
_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'
_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                 111.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9299(14)
_cell_length_b                   9.2275(9)
_cell_length_c                   12.1865(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1459.9(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3340
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.1559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1337
_reflns_number_total             1503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010955y_3.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317780