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_4312758
_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 Cu4 N30'
_chemical_formula_weight         978.83
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.4450(10)
_cell_angle_beta                 83.6300(10)
_cell_angle_gamma                73.7010(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9898(4)
_cell_length_b                   9.7407(5)
_cell_length_c                   11.8232(6)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.4
_cell_volume                     841.70(7)
_computing_cell_refinement       'SAINT, version 6.02a'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 6.02a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.664
_diffrn_measured_fraction_theta_max 0.664
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4914
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number
'50 first frames remeasured at and of experiment'
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'ratio Tmin/Tmax 0.739956'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       arrow-shape
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0402P)^2^+0.0186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3069
_reflns_number_total             3875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030244v_si1_3.cif
_cod_data_source_block           35bjc
_cod_database_code               4312758