Antiferromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges in dinuclear manganese(II), cobalt(II), nickel(II) and copper(II) 1,1,1,5,5,5-hexafluoropentane-2,4-dionate complexes
Takayuki Ishida; Takashi Kawakami; Shin-ichi Mitsubori; Takashi Nogami; Kizashi Yamaguchi; Hiizu Iwamura; J. Chem. Soc., Dalton Trans.  (2002) 3177–3186; doi:10.1039/b202635j

data_7011667
_publ_section_title
;
 Antiferromagnetic coupling of transition metal spins across pyrimidine
 and pyrazine bridges in dinuclear manganese(II), cobalt(II),
 nickel(II) and copper(II) 1,1,1,5,5,5-hexafluoropentane-2,4-dionate
 complexes
;
_journal_issue                   16
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3177
_journal_page_last               3186
_journal_paper_doi               10.1039/b202635j
_journal_year                    2002
_chemical_formula_moiety         'C34 H14 F24 N4 O8 Ni2 '
_chemical_formula_sum            'C34 H14 F24 N4 Ni2 O8'
_chemical_formula_weight         1179.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.962(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6123(7)
_cell_length_b                   19.486(1)
_cell_length_c                   16.861(1)
_cell_measurement_reflns_used    43973
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     4417.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9606
_diffrn_measured_fraction_theta_max 0.9606
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35050
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     747
_refine_ls_number_reflns         8569
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                4359
_reflns_number_total             8574
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b202635j.txt
_cod_data_source_block           DPPZ-Ni_
_cod_original_cell_volume        4417.7(5)
_cod_original_formula_sum        'C34 H14 F24 N4 O8 Ni2 '
_cod_database_code               7011667