Crystal Structures and Magnetic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine (tppz)-Containing Copper(II) Complexes
José Carranza; Conor Brennan; Jorunn Sletten; Juan Modesto Clemente-Juan; Francesc Lloret; Miguel Julve; Inorganic Chemistry 42 (2003) 8716–8727; doi:10.1021/ic030244v

data_4312757
_publ_section_title
;
 Crystal Structures and Magnetic Properties of
 2,3,5,6-Tetrakis(2-pyridyl)pyrazine (tppz)-Containing Copper(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8716
_journal_page_last               8727
_journal_paper_doi               10.1021/ic030244v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H16 Cu5 N36'
_chemical_formula_weight         1126.43
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.5420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4981(9)
_cell_length_b                   13.2267(8)
_cell_length_c                   19.1270(11)
_cell_measurement_reflns_used    7324
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     3666.5(4)
_computing_cell_refinement       'SAINT, version 6.02a'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 6.02a'
_computing_molecular_graphics    'XP, version 5.1'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), SHELXTL/PC, version 6.12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '2K SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31890
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number
'50 first frames remeasured at end of experiment'
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  'see line above'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.804713'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0496P)^2^+0.8428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                7666
_reflns_number_total             10671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030244v_si1_2.cif
_cod_data_source_block           35jc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4312757