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_4317779
_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_moiety         'C24 H16 N8 O2 Cu 2+, (Cl O4 1-)2, (H2 O)2'
_chemical_formula_sum            'C24 H20 Cl2 Cu N8 O12'
_chemical_formula_weight         746.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.399(3)
_cell_length_b                   10.974(2)
_cell_length_c                   13.618(4)
_cell_measurement_temperature    298.2
_cell_volume                     1512.8(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8907
_diffrn_measured_fraction_theta_max 0.8907
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3180
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1546
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00176|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                1546
_reflns_number_total             3081
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic010955y_2.cif
_cod_data_source_block           RGK400rax_Inst._of_Mol._Sc
_cod_original_cell_volume        1512.7(6)
_cod_original_formula_sum        'C24 H20 N8 O12 Cl2 Cu '
_cod_database_code               4317779