Syntheses and crystal structures of two new nickel(II) complexes with pyrazine-2,3,5,6-tetracarboxylate
Zhao, Li-Hua; Quan, Ying-Ping; Yang, Ai-Hong; Cui, Jian-Zhong; Gao, Hong-Ling; Lu, Fan-Li; Shi, Wei; Cheng, Peng; CrystEngComm 11 (2009) 1427–; doi:10.1039/b820663e

data_7200709
_publ_section_title
;
 Syntheses and crystal structures of two new nickel(II) complexes with
 pyrazine-2,3,5,6-tetracarboxylate
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1427
_journal_paper_doi               10.1039/b820663e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C44 H47 N8 Ni O18.5'
_chemical_formula_weight         1042.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.40(3)
_cell_angle_beta                 65.24(3)
_cell_angle_gamma                86.54(3)
_cell_formula_units_Z            2
_cell_length_a                   12.833(3)
_cell_length_b                   14.547(3)
_cell_length_c                   15.272(3)
_cell_measurement_temperature    113(2)
_cell_volume                     2352.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14308
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9707
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                4565
_reflns_number_total             8230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820663e.txt
_cod_data_source_block           r071119e1
_cod_original_cell_volume        2352.6(8)
_cod_original_formula_sum        'C44 H47 N8 Ni O18.50'
_cod_database_code               7200709